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 3l1p_1_B DATA FIRST_RESID 3 DATA SEQUENCE KALQKELEQF AKLLKQKRIT LGYTQADVGL TLGVLFGKVF SQTTISRFEA DATA SEQUENCE LQLSLKNMSK LRPLLEKWVE EADNNENLQE ISKSXXXXQA RKRKRTSIEN DATA SEQUENCE RVRWSLETMF LKSPKPSLQQ ITHIANQLGL EKDVVRVWFS NRRQKGKRS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.594 176.600 -0.011 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 3 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 4 A N 1.082 123.895 122.820 -0.012 0.000 1.871 4 A HA 0.563 4.886 4.320 0.005 0.000 0.211 4 A C 2.726 180.302 177.584 -0.014 0.000 1.207 4 A CA 2.530 54.560 52.037 -0.011 0.000 0.620 4 A CB -0.741 18.252 19.000 -0.012 0.000 0.860 4 A HN 1.355 nan 8.150 nan 0.000 0.450 5 L N -1.075 120.136 121.223 -0.019 0.000 2.034 5 L HA 0.151 4.495 4.340 0.005 0.000 0.203 5 L C 2.877 179.732 176.870 -0.026 0.000 1.074 5 L CA 2.486 57.311 54.840 -0.025 0.000 0.748 5 L CB -2.270 39.770 42.059 -0.032 0.000 0.905 5 L HN 0.669 nan 8.230 nan 0.000 0.439 6 Q N 0.109 119.892 119.800 -0.029 0.000 2.515 6 Q HA -0.067 4.276 4.340 0.005 0.000 0.215 6 Q C 2.316 178.305 176.000 -0.019 0.000 0.983 6 Q CA 2.830 58.614 55.803 -0.033 0.000 0.905 6 Q CB -1.498 27.220 28.738 -0.034 0.000 0.961 6 Q HN 0.983 nan 8.270 nan 0.000 0.503 7 K N 0.071 120.465 120.400 -0.010 0.000 2.021 7 K HA 0.001 4.324 4.320 0.005 0.000 0.205 7 K C 2.003 178.611 176.600 0.013 0.000 1.047 7 K CA 1.409 57.697 56.287 0.000 0.000 0.943 7 K CB -0.801 31.699 32.500 0.001 0.000 0.725 7 K HN 0.527 nan 8.250 nan 0.000 0.439 8 E N 0.183 120.391 120.200 0.014 0.000 2.216 8 E HA 0.017 4.370 4.350 0.005 0.000 0.192 8 E C 2.109 178.747 176.600 0.063 0.000 0.988 8 E CA 0.724 57.145 56.400 0.035 0.000 0.834 8 E CB -0.241 29.470 29.700 0.018 0.000 0.772 8 E HN 0.399 nan 8.360 nan 0.000 0.479 9 L N 0.994 122.234 121.223 0.028 0.000 2.027 9 L HA -0.063 4.280 4.340 0.005 0.000 0.206 9 L C 2.709 179.607 176.870 0.047 0.000 1.074 9 L CA 2.214 57.071 54.840 0.028 0.000 0.745 9 L CB -1.628 40.394 42.059 -0.063 0.000 0.898 9 L HN 0.352 nan 8.230 nan 0.000 0.433 10 E N -0.293 119.912 120.200 0.009 0.000 2.160 10 E HA -0.281 4.072 4.350 0.005 0.000 0.195 10 E C 2.358 178.980 176.600 0.038 0.000 0.991 10 E CA 1.581 57.984 56.400 0.005 0.000 0.810 10 E CB -0.129 29.567 29.700 -0.006 0.000 0.742 10 E HN 0.723 nan 8.360 nan 0.000 0.466 11 Q N -0.812 119.028 119.800 0.067 0.000 2.079 11 Q HA -0.030 4.313 4.340 0.005 0.000 0.200 11 Q C 1.999 178.076 176.000 0.128 0.000 0.974 11 Q CA 1.738 57.591 55.803 0.082 0.000 0.840 11 Q CB -1.005 27.784 28.738 0.085 0.000 0.898 11 Q HN 0.701 nan 8.270 nan 0.000 0.430 12 F N 1.179 121.154 119.950 0.042 0.000 2.186 12 F HA 0.141 4.672 4.527 0.007 0.000 0.299 12 F C 2.545 178.423 175.800 0.129 0.000 1.090 12 F CA 1.197 59.251 58.000 0.090 0.000 1.307 12 F CB -0.433 38.639 39.000 0.121 0.000 1.019 12 F HN 0.324 nan 8.300 nan 0.000 0.489 13 A N 0.272 123.142 122.820 0.084 0.000 1.908 13 A HA -0.206 4.117 4.320 0.005 0.000 0.218 13 A C 2.259 179.805 177.584 -0.062 0.000 1.181 13 A CA 2.160 54.208 52.037 0.018 0.000 0.627 13 A CB -0.974 18.030 19.000 0.007 0.000 0.818 13 A HN 0.307 nan 8.150 nan 0.000 0.445 14 K N -1.086 119.288 120.400 -0.044 0.000 2.097 14 K HA -0.033 4.290 4.320 0.005 0.000 0.206 14 K C 1.987 178.544 176.600 -0.072 0.000 1.049 14 K CA 1.203 57.466 56.287 -0.040 0.000 0.933 14 K CB -0.950 31.542 32.500 -0.013 0.000 0.717 14 K HN 0.507 nan 8.250 nan 0.000 0.442 15 L N 0.182 121.328 121.223 -0.128 0.000 2.217 15 L HA 0.129 4.472 4.340 0.005 0.000 0.211 15 L C 1.995 178.738 176.870 -0.212 0.000 1.107 15 L CA 1.309 56.060 54.840 -0.148 0.000 0.783 15 L CB -0.351 41.627 42.059 -0.134 0.000 0.919 15 L HN 0.186 nan 8.230 nan 0.000 0.442 16 L N -0.957 120.050 121.223 -0.360 0.000 2.162 16 L HA -0.055 4.288 4.340 0.005 0.000 0.205 16 L C 2.425 179.246 176.870 -0.082 0.000 1.086 16 L CA 1.544 56.219 54.840 -0.274 0.000 0.778 16 L CB -0.592 41.194 42.059 -0.454 0.000 0.928 16 L HN 0.219 nan 8.230 nan 0.000 0.446 17 K N -0.831 119.526 120.400 -0.072 0.000 2.001 17 K HA -0.223 4.100 4.320 0.005 0.000 0.208 17 K C 2.243 178.852 176.600 0.015 0.000 1.048 17 K CA 1.685 57.961 56.287 -0.019 0.000 0.932 17 K CB -0.308 32.184 32.500 -0.013 0.000 0.715 17 K HN 0.440 nan 8.250 nan 0.000 0.437 18 Q N 0.849 120.652 119.800 0.005 0.000 2.030 18 Q HA -0.272 4.071 4.340 0.005 0.000 0.204 18 Q C 1.951 177.984 176.000 0.055 0.000 0.986 18 Q CA 2.010 57.827 55.803 0.023 0.000 0.843 18 Q CB -0.059 28.686 28.738 0.010 0.000 0.904 18 Q HN 0.138 nan 8.270 nan 0.000 0.420 19 K N 0.442 120.880 120.400 0.063 0.000 2.009 19 K HA -0.174 4.149 4.320 0.005 0.000 0.210 19 K C 2.288 179.016 176.600 0.213 0.000 1.049 19 K CA 1.779 58.134 56.287 0.114 0.000 0.929 19 K CB -0.280 32.291 32.500 0.118 0.000 0.714 19 K HN 0.137 nan 8.250 nan 0.000 0.440 20 R N 0.304 120.956 120.500 0.254 0.000 2.113 20 R HA -0.178 4.165 4.340 0.005 0.000 0.244 20 R C 2.118 178.566 176.300 0.247 0.000 1.142 20 R CA 2.125 58.411 56.100 0.310 0.000 0.953 20 R CB -0.349 30.017 30.300 0.110 0.000 0.860 20 R HN 0.235 nan 8.270 nan 0.000 0.438 21 I N -0.244 120.410 120.570 0.140 0.000 2.333 21 I HA -0.195 3.978 4.170 0.005 0.000 0.246 21 I C 2.099 178.269 176.117 0.088 0.000 1.106 21 I CA 1.279 62.637 61.300 0.097 0.000 1.411 21 I CB -0.475 37.559 38.000 0.056 0.000 1.082 21 I HN 0.227 nan 8.210 nan 0.000 0.420 22 T N 1.941 116.547 114.554 0.087 0.000 2.592 22 T HA -0.231 4.122 4.350 0.005 0.000 0.267 22 T C 1.634 176.380 174.700 0.077 0.000 1.060 22 T CA 1.669 63.810 62.100 0.069 0.000 1.167 22 T CB -0.620 68.287 68.868 0.065 0.000 0.863 22 T HN 0.182 nan 8.240 nan 0.000 0.431 23 L N 0.951 122.260 121.223 0.142 0.000 2.650 23 L HA 0.321 4.664 4.340 0.005 0.000 0.235 23 L C 1.816 178.691 176.870 0.009 0.000 1.149 23 L CA 0.570 55.497 54.840 0.145 0.000 0.887 23 L CB -0.780 41.490 42.059 0.351 0.000 1.021 23 L HN 0.547 nan 8.230 nan 0.000 0.441 24 G N -1.547 107.269 108.800 0.027 0.000 2.198 24 G HA2 -0.348 3.615 3.960 0.005 0.000 0.260 24 G HA3 -0.348 3.615 3.960 0.005 0.000 0.260 24 G C 0.009 174.834 174.900 -0.126 0.000 1.025 24 G CA -0.182 44.882 45.100 -0.060 0.000 0.769 24 G HN 0.316 nan 8.290 nan 0.000 0.507 25 Y N 0.821 121.181 120.300 0.100 0.000 2.301 25 Y HA 0.529 5.083 4.550 0.007 0.000 0.325 25 Y C 1.474 177.402 175.900 0.046 0.000 1.203 25 Y CA 0.276 58.438 58.100 0.105 0.000 1.255 25 Y CB 1.257 39.844 38.460 0.213 0.000 1.232 25 Y HN 0.292 nan 8.280 nan 0.000 0.501 26 T N -1.553 113.111 114.554 0.183 0.000 2.927 26 T HA 0.200 4.553 4.350 0.005 0.000 0.281 26 T C 0.728 175.452 174.700 0.040 0.000 0.998 26 T CA -0.780 61.371 62.100 0.085 0.000 1.019 26 T CB 1.335 70.236 68.868 0.056 0.000 1.061 26 T HN 0.745 nan 8.240 nan 0.000 0.518 27 Q N 0.526 120.323 119.800 -0.004 0.000 2.096 27 Q HA -0.127 4.216 4.340 0.005 0.000 0.204 27 Q C 2.639 178.605 176.000 -0.056 0.000 0.982 27 Q CA 1.662 57.432 55.803 -0.056 0.000 0.850 27 Q CB -0.617 28.101 28.738 -0.034 0.000 0.901 27 Q HN 0.902 nan 8.270 nan 0.000 0.422 28 A N 1.623 124.437 122.820 -0.010 0.000 1.865 28 A HA -0.272 4.051 4.320 0.005 0.000 0.217 28 A C 1.692 179.278 177.584 0.003 0.000 1.191 28 A CA 1.890 53.929 52.037 0.003 0.000 0.623 28 A CB -0.747 18.265 19.000 0.020 0.000 0.826 28 A HN 0.268 nan 8.150 nan 0.000 0.444 29 D N -0.240 120.184 120.400 0.040 0.000 2.160 29 D HA -0.176 4.467 4.640 0.005 0.000 0.189 29 D C 2.096 178.389 176.300 -0.012 0.000 1.003 29 D CA 1.871 55.927 54.000 0.094 0.000 0.846 29 D CB -0.759 40.196 40.800 0.260 0.000 0.949 29 D HN 0.191 nan 8.370 nan 0.000 0.446 30 V N 0.878 120.679 119.914 -0.187 0.000 2.231 30 V HA -0.240 3.883 4.120 0.005 0.000 0.248 30 V C 2.583 178.468 176.094 -0.349 0.000 1.054 30 V CA 2.299 64.253 62.300 -0.576 0.000 1.015 30 V CB -1.198 30.069 31.823 -0.926 0.000 0.638 30 V HN 0.312 nan 8.190 nan 0.000 0.444 31 G N -0.810 107.877 108.800 -0.188 0.000 2.442 31 G HA2 -0.282 3.681 3.960 0.005 0.000 0.219 31 G HA3 -0.282 3.681 3.960 0.005 0.000 0.219 31 G C 1.672 176.598 174.900 0.043 0.000 1.141 31 G CA 1.220 46.309 45.100 -0.017 0.000 0.763 31 G HN 0.470 nan 8.290 nan 0.000 0.554 32 L N 1.004 122.235 121.223 0.015 0.000 2.109 32 L HA -0.009 4.335 4.340 0.005 0.000 0.207 32 L C 3.234 180.128 176.870 0.040 0.000 1.086 32 L CA 1.992 56.851 54.840 0.032 0.000 0.760 32 L CB -0.266 41.814 42.059 0.035 0.000 0.910 32 L HN 0.414 nan 8.230 nan 0.000 0.437 33 T N -3.050 111.528 114.554 0.039 0.000 2.985 33 T HA -0.112 4.241 4.350 0.005 0.000 0.266 33 T C 1.899 176.644 174.700 0.075 0.000 1.076 33 T CA 0.698 62.842 62.100 0.073 0.000 1.135 33 T CB -0.530 68.436 68.868 0.163 0.000 0.890 33 T HN 0.289 nan 8.240 nan 0.000 0.480 34 L N 1.072 122.361 121.223 0.110 0.000 2.129 34 L HA -0.024 4.320 4.340 0.005 0.000 0.212 34 L C 3.046 180.048 176.870 0.220 0.000 1.087 34 L CA 1.487 56.489 54.840 0.270 0.000 0.757 34 L CB -1.003 41.251 42.059 0.324 0.000 0.896 34 L HN 0.511 nan 8.230 nan 0.000 0.434 35 G N -0.753 108.116 108.800 0.114 0.000 2.404 35 G HA2 -0.183 3.780 3.960 0.005 0.000 0.215 35 G HA3 -0.183 3.780 3.960 0.005 0.000 0.215 35 G C 1.596 176.497 174.900 0.002 0.000 1.174 35 G CA 0.755 45.888 45.100 0.056 0.000 0.780 35 G HN 0.173 nan 8.290 nan 0.000 0.537 36 V N 1.129 121.027 119.914 -0.026 0.000 2.287 36 V HA -0.163 3.960 4.120 0.005 0.000 0.248 36 V C 2.937 178.934 176.094 -0.162 0.000 1.053 36 V CA 1.658 63.919 62.300 -0.064 0.000 1.027 36 V CB -0.441 31.359 31.823 -0.039 0.000 0.646 36 V HN 0.342 nan 8.190 nan 0.000 0.447 37 L N -1.589 119.435 121.223 -0.332 0.000 2.056 37 L HA -0.070 4.273 4.340 0.005 0.000 0.207 37 L C 1.968 178.366 176.870 -0.786 0.000 1.078 37 L CA 1.668 56.051 54.840 -0.761 0.000 0.749 37 L CB -0.367 40.836 42.059 -1.428 0.000 0.901 37 L HN 0.345 nan 8.230 nan 0.000 0.433 38 F N -1.327 118.659 119.950 0.061 0.000 2.746 38 F HA 0.386 4.916 4.527 0.004 0.000 0.320 38 F C 1.579 177.402 175.800 0.039 0.000 1.097 38 F CA 0.093 58.126 58.000 0.055 0.000 1.195 38 F CB -0.031 39.014 39.000 0.076 0.000 1.056 38 F HN 0.070 nan 8.300 nan 0.000 0.562 39 G N 0.833 109.704 108.800 0.118 0.000 2.155 39 G HA2 -0.127 3.836 3.960 0.005 0.000 0.257 39 G HA3 -0.127 3.836 3.960 0.005 0.000 0.257 39 G C 0.260 175.196 174.900 0.059 0.000 0.983 39 G CA 0.571 45.712 45.100 0.069 0.000 0.676 39 G HN 0.681 nan 8.290 nan 0.000 0.528 40 K N -0.144 120.318 120.400 0.102 0.000 2.626 40 K HA 0.819 5.142 4.320 0.005 0.000 0.223 40 K C 0.071 176.634 176.600 -0.062 0.000 0.992 40 K CA 0.153 56.443 56.287 0.005 0.000 1.024 40 K CB 1.522 34.068 32.500 0.076 0.000 1.225 40 K HN 1.182 nan 8.250 nan 0.000 0.498 41 V N 1.854 121.669 119.914 -0.165 0.000 3.051 41 V HA 0.765 4.888 4.120 0.005 0.000 0.306 41 V C -0.707 175.167 176.094 -0.367 0.000 1.083 41 V CA -0.035 62.191 62.300 -0.124 0.000 1.104 41 V CB 0.628 32.402 31.823 -0.082 0.000 1.027 41 V HN 0.714 nan 8.190 nan 0.000 0.483 42 F N 2.583 122.530 119.950 -0.005 0.000 2.581 42 F HA 0.431 4.960 4.527 0.002 0.000 0.311 42 F C 0.332 176.117 175.800 -0.025 0.000 1.113 42 F CA -0.553 57.437 58.000 -0.016 0.000 0.935 42 F CB 2.174 41.155 39.000 -0.032 0.000 1.232 42 F HN 0.567 nan 8.300 nan 0.000 0.445 43 S N 1.364 117.167 115.700 0.172 0.000 2.600 43 S HA 0.151 4.624 4.470 0.005 0.000 0.265 43 S C 0.951 175.598 174.600 0.079 0.000 1.325 43 S CA -0.311 57.943 58.200 0.090 0.000 1.002 43 S CB 1.311 64.554 63.200 0.071 0.000 0.921 43 S HN 0.732 nan 8.310 nan 0.000 0.554 44 Q N 1.432 121.257 119.800 0.041 0.000 2.124 44 Q HA -0.069 4.274 4.340 0.005 0.000 0.202 44 Q C 1.738 177.755 176.000 0.027 0.000 0.977 44 Q CA 2.177 57.993 55.803 0.021 0.000 0.850 44 Q CB -1.725 27.019 28.738 0.011 0.000 0.901 44 Q HN 0.741 nan 8.270 nan 0.000 0.429 45 T N 0.740 115.317 114.554 0.038 0.000 2.624 45 T HA -0.251 4.102 4.350 0.005 0.000 0.268 45 T C 1.832 176.562 174.700 0.051 0.000 1.041 45 T CA 2.166 64.290 62.100 0.041 0.000 1.159 45 T CB -0.908 67.985 68.868 0.043 0.000 0.863 45 T HN 0.548 nan 8.240 nan 0.000 0.434 46 T N 2.436 117.037 114.554 0.078 0.000 2.635 46 T HA -0.100 4.253 4.350 0.005 0.000 0.267 46 T C 1.932 176.656 174.700 0.040 0.000 1.040 46 T CA 1.124 63.271 62.100 0.078 0.000 1.156 46 T CB -0.407 68.550 68.868 0.149 0.000 0.863 46 T HN 0.173 nan 8.240 nan 0.000 0.430 47 I N 1.281 121.853 120.570 0.003 0.000 2.264 47 I HA -0.119 4.054 4.170 0.005 0.000 0.248 47 I C 2.674 178.807 176.117 0.026 0.000 1.111 47 I CA 1.130 62.406 61.300 -0.040 0.000 1.382 47 I CB -1.520 36.414 38.000 -0.110 0.000 1.060 47 I HN 0.243 nan 8.210 nan 0.000 0.418 48 S N 0.370 116.087 115.700 0.027 0.000 2.387 48 S HA -0.116 4.357 4.470 0.005 0.000 0.226 48 S C 2.175 176.805 174.600 0.050 0.000 1.026 48 S CA 0.914 59.133 58.200 0.032 0.000 0.972 48 S CB -0.013 63.199 63.200 0.020 0.000 0.814 48 S HN 0.383 nan 8.310 nan 0.000 0.477 49 R N -0.671 119.863 120.500 0.056 0.000 2.092 49 R HA 0.012 4.356 4.340 0.005 0.000 0.231 49 R C 2.031 178.362 176.300 0.052 0.000 1.119 49 R CA 1.512 57.637 56.100 0.042 0.000 0.970 49 R CB -0.549 29.772 30.300 0.035 0.000 0.864 49 R HN 0.475 nan 8.270 nan 0.000 0.440 50 F N 2.180 122.102 119.950 -0.046 0.000 2.025 50 F HA -0.264 4.266 4.527 0.004 0.000 0.297 50 F C 2.039 177.824 175.800 -0.024 0.000 1.132 50 F CA 1.797 59.774 58.000 -0.039 0.000 1.191 50 F CB -0.046 38.917 39.000 -0.062 0.000 0.963 50 F HN -0.013 nan 8.300 nan 0.000 0.481 51 E N -0.501 119.853 120.200 0.256 0.000 2.333 51 E HA -0.166 4.187 4.350 0.005 0.000 0.198 51 E C 1.741 178.356 176.600 0.024 0.000 1.007 51 E CA 0.685 57.165 56.400 0.134 0.000 0.845 51 E CB -0.246 29.504 29.700 0.083 0.000 0.766 51 E HN 0.485 nan 8.360 nan 0.000 0.507 52 A N 0.105 122.926 122.820 0.001 0.000 2.348 52 A HA 0.138 4.461 4.320 0.005 0.000 0.224 52 A C 0.683 178.235 177.584 -0.053 0.000 1.227 52 A CA -0.215 51.810 52.037 -0.021 0.000 0.885 52 A CB 0.399 19.394 19.000 -0.008 0.000 0.933 52 A HN 0.185 nan 8.150 nan 0.000 0.506 53 L N -1.542 119.618 121.223 -0.104 0.000 3.865 53 L HA -0.262 4.081 4.340 0.005 0.000 0.408 53 L C 1.123 177.938 176.870 -0.092 0.000 1.209 53 L CA 1.373 56.130 54.840 -0.138 0.000 0.940 53 L CB -2.716 39.276 42.059 -0.111 0.000 1.971 53 L HN 0.630 nan 8.230 nan 0.000 0.899 54 Q N -1.157 118.603 119.800 -0.066 0.000 2.424 54 Q HA 0.234 4.577 4.340 0.005 0.000 0.204 54 Q C 0.803 176.778 176.000 -0.041 0.000 0.933 54 Q CA 0.220 55.998 55.803 -0.042 0.000 0.929 54 Q CB 0.339 29.064 28.738 -0.021 0.000 1.037 54 Q HN 0.576 nan 8.270 nan 0.000 0.511 55 L N 0.815 122.003 121.223 -0.058 0.000 2.453 55 L HA 0.192 4.535 4.340 0.005 0.000 0.261 55 L C 0.614 177.449 176.870 -0.059 0.000 1.179 55 L CA -0.676 54.136 54.840 -0.046 0.000 0.813 55 L CB 0.825 42.860 42.059 -0.040 0.000 1.110 55 L HN 0.112 nan 8.230 nan 0.000 0.466 56 S N 0.939 116.616 115.700 -0.038 0.000 2.584 56 S HA 0.131 4.604 4.470 0.005 0.000 0.270 56 S C 1.012 175.581 174.600 -0.050 0.000 1.346 56 S CA -0.648 57.530 58.200 -0.038 0.000 1.018 56 S CB 0.805 63.992 63.200 -0.021 0.000 0.899 56 S HN 0.461 nan 8.310 nan 0.000 0.542 57 L N 1.819 123.013 121.223 -0.049 0.000 2.012 57 L HA -0.074 4.269 4.340 0.005 0.000 0.210 57 L C 3.014 179.857 176.870 -0.045 0.000 1.073 57 L CA 2.109 56.915 54.840 -0.057 0.000 0.748 57 L CB -1.181 40.850 42.059 -0.046 0.000 0.891 57 L HN 0.815 nan 8.230 nan 0.000 0.431 58 K N -0.292 120.091 120.400 -0.029 0.000 2.032 58 K HA -0.199 4.124 4.320 0.005 0.000 0.209 58 K C 2.085 178.678 176.600 -0.011 0.000 1.048 58 K CA 1.649 57.925 56.287 -0.019 0.000 0.927 58 K CB -0.692 31.802 32.500 -0.011 0.000 0.712 58 K HN 0.466 nan 8.250 nan 0.000 0.441 59 N N 0.115 118.810 118.700 -0.008 0.000 2.120 59 N HA -0.070 4.673 4.740 0.005 0.000 0.188 59 N C 1.778 177.301 175.510 0.022 0.000 1.024 59 N CA 2.121 55.175 53.050 0.008 0.000 0.852 59 N CB -0.260 38.233 38.487 0.011 0.000 1.003 59 N HN 0.326 nan 8.380 nan 0.000 0.424 60 M N -0.012 119.574 119.600 -0.023 0.000 2.080 60 M HA -0.081 4.402 4.480 0.005 0.000 0.260 60 M C 2.055 178.390 176.300 0.058 0.000 1.068 60 M CA 1.129 56.396 55.300 -0.055 0.000 1.109 60 M CB -1.161 31.297 32.600 -0.237 0.000 1.342 60 M HN 0.062 nan 8.290 nan 0.000 0.405 61 S N 0.071 115.767 115.700 -0.007 0.000 2.382 61 S HA -0.115 4.358 4.470 0.005 0.000 0.228 61 S C 2.164 176.757 174.600 -0.011 0.000 1.027 61 S CA 1.281 59.471 58.200 -0.016 0.000 0.991 61 S CB -0.222 62.959 63.200 -0.032 0.000 0.823 61 S HN 0.390 nan 8.310 nan 0.000 0.469 62 K N 0.818 121.217 120.400 -0.001 0.000 2.211 62 K HA 0.190 4.514 4.320 0.005 0.000 0.203 62 K C 1.836 178.418 176.600 -0.030 0.000 1.050 62 K CA 0.525 56.806 56.287 -0.010 0.000 0.945 62 K CB -0.516 31.988 32.500 0.006 0.000 0.732 62 K HN 0.432 nan 8.250 nan 0.000 0.451 63 L N -0.631 120.594 121.223 0.003 0.000 2.513 63 L HA 0.226 4.569 4.340 0.005 0.000 0.222 63 L C 2.594 179.403 176.870 -0.102 0.000 1.096 63 L CA 0.375 55.168 54.840 -0.079 0.000 0.857 63 L CB -0.119 41.907 42.059 -0.054 0.000 1.026 63 L HN 0.130 nan 8.230 nan 0.000 0.469 64 R N 0.791 121.305 120.500 0.025 0.000 2.073 64 R HA -0.155 4.188 4.340 0.005 0.000 0.234 64 R C -0.548 175.599 176.300 -0.256 0.000 1.134 64 R CA 1.640 57.672 56.100 -0.114 0.000 0.952 64 R CB -0.986 29.213 30.300 -0.168 0.000 0.850 64 R HN 0.186 nan 8.270 nan 0.000 0.433 65 P HA -0.155 nan 4.420 nan 0.000 0.218 65 P C 1.007 178.159 177.300 -0.248 0.000 1.148 65 P CA 1.250 64.230 63.100 -0.201 0.000 0.822 65 P CB -0.002 31.598 31.700 -0.166 0.000 0.784 66 L N -1.851 119.202 121.223 -0.284 0.000 2.072 66 L HA -0.105 4.238 4.340 0.005 0.000 0.205 66 L C 2.371 179.156 176.870 -0.140 0.000 1.079 66 L CA 1.220 55.828 54.840 -0.388 0.000 0.752 66 L CB -0.768 41.104 42.059 -0.312 0.000 0.906 66 L HN -0.041 nan 8.230 nan 0.000 0.436 67 L N -0.728 120.429 121.223 -0.111 0.000 2.109 67 L HA -0.155 4.188 4.340 0.005 0.000 0.207 67 L C 2.426 179.505 176.870 0.348 0.000 1.086 67 L CA 0.878 55.760 54.840 0.070 0.000 0.760 67 L CB -0.362 41.603 42.059 -0.156 0.000 0.910 67 L HN 0.234 nan 8.230 nan 0.000 0.437 68 E N 0.175 120.502 120.200 0.212 0.000 2.058 68 E HA -0.231 4.122 4.350 0.005 0.000 0.194 68 E C 2.407 179.112 176.600 0.174 0.000 0.997 68 E CA 1.616 58.138 56.400 0.204 0.000 0.801 68 E CB 0.153 29.801 29.700 -0.086 0.000 0.746 68 E HN 0.099 nan 8.360 nan 0.000 0.450 69 K N -0.585 119.877 120.400 0.105 0.000 2.103 69 K HA -0.180 4.143 4.320 0.005 0.000 0.207 69 K C 1.368 178.161 176.600 0.321 0.000 1.048 69 K CA 1.429 57.821 56.287 0.175 0.000 0.930 69 K CB -0.714 31.834 32.500 0.080 0.000 0.716 69 K HN 0.511 nan 8.250 nan 0.000 0.444 70 W N 0.593 122.014 121.300 0.202 0.000 2.378 70 W HA -0.208 4.454 4.660 0.003 0.000 0.313 70 W C 1.778 178.326 176.519 0.047 0.000 1.197 70 W CA 1.412 58.844 57.345 0.145 0.000 1.304 70 W CB -0.602 28.911 29.460 0.088 0.000 1.148 70 W HN -0.032 nan 8.180 nan 0.000 0.494 71 V N 2.281 122.290 119.914 0.159 0.000 2.220 71 V HA -0.426 3.697 4.120 0.005 0.000 0.250 71 V C 2.342 178.302 176.094 -0.224 0.000 1.056 71 V CA 2.892 65.132 62.300 -0.101 0.000 1.016 71 V CB -1.622 30.294 31.823 0.154 0.000 0.639 71 V HN 0.480 nan 8.190 nan 0.000 0.446 72 E N -0.122 120.041 120.200 -0.061 0.000 2.333 72 E HA -0.234 4.119 4.350 0.005 0.000 0.198 72 E C 1.808 178.340 176.600 -0.112 0.000 1.007 72 E CA 1.333 57.698 56.400 -0.059 0.000 0.845 72 E CB -0.253 29.451 29.700 0.006 0.000 0.766 72 E HN 0.620 nan 8.360 nan 0.000 0.507 73 E N 0.991 121.080 120.200 -0.184 0.000 2.122 73 E HA -0.019 4.334 4.350 0.005 0.000 0.190 73 E C 2.121 178.535 176.600 -0.310 0.000 0.977 73 E CA 1.072 57.342 56.400 -0.218 0.000 0.820 73 E CB -0.143 29.425 29.700 -0.219 0.000 0.770 73 E HN 0.424 nan 8.360 nan 0.000 0.462 74 A N 1.590 124.088 122.820 -0.537 0.000 2.066 74 A HA -0.124 4.199 4.320 0.005 0.000 0.218 74 A C 1.398 178.833 177.584 -0.248 0.000 1.157 74 A CA 1.059 52.786 52.037 -0.516 0.000 0.670 74 A CB -0.185 18.230 19.000 -0.975 0.000 0.804 74 A HN -0.017 nan 8.150 nan 0.000 0.453 75 D N 0.091 120.369 120.400 -0.204 0.000 2.371 75 D HA -0.030 4.613 4.640 0.005 0.000 0.234 75 D C 0.955 177.214 176.300 -0.069 0.000 1.049 75 D CA 0.728 54.664 54.000 -0.106 0.000 0.907 75 D CB -0.015 40.736 40.800 -0.081 0.000 0.891 75 D HN 0.770 nan 8.370 nan 0.000 0.531 76 N N -0.237 118.418 118.700 -0.075 0.000 3.137 76 N HA -0.064 4.679 4.740 0.005 0.000 0.265 76 N C 0.228 175.714 175.510 -0.040 0.000 0.926 76 N CA -0.278 52.743 53.050 -0.049 0.000 1.169 76 N CB 0.008 38.467 38.487 -0.046 0.000 1.394 76 N HN 0.020 nan 8.380 nan 0.000 1.009 77 N N 1.573 120.242 118.700 -0.051 0.000 3.209 77 N HA 0.183 4.926 4.740 0.005 0.000 0.309 77 N C 0.656 176.151 175.510 -0.025 0.000 1.384 77 N CA 0.183 53.212 53.050 -0.035 0.000 1.173 77 N CB 0.649 39.113 38.487 -0.038 0.000 1.460 77 N HN 0.400 nan 8.380 nan 0.000 0.534 78 E N 1.521 121.719 120.200 -0.003 0.000 2.153 78 E HA -0.200 4.153 4.350 0.005 0.000 0.194 78 E C 1.588 178.248 176.600 0.101 0.000 0.988 78 E CA 1.171 57.609 56.400 0.064 0.000 0.811 78 E CB -0.559 29.191 29.700 0.084 0.000 0.746 78 E HN 0.406 nan 8.360 nan 0.000 0.466 79 N N -0.314 118.413 118.700 0.045 0.000 2.216 79 N HA -0.024 4.719 4.740 0.005 0.000 0.183 79 N C 1.419 176.952 175.510 0.039 0.000 1.017 79 N CA 0.699 53.770 53.050 0.035 0.000 0.861 79 N CB -0.086 38.408 38.487 0.012 0.000 0.986 79 N HN 0.311 nan 8.380 nan 0.000 0.428 80 L N 1.222 122.461 121.223 0.026 0.000 2.551 80 L HA 0.057 4.400 4.340 0.005 0.000 0.228 80 L C 1.484 178.371 176.870 0.028 0.000 1.153 80 L CA 1.190 56.041 54.840 0.017 0.000 0.851 80 L CB -0.624 41.435 42.059 -0.000 0.000 0.959 80 L HN 0.206 nan 8.230 nan 0.000 0.451 81 Q N -0.940 118.895 119.800 0.057 0.000 2.123 81 Q HA -0.072 4.271 4.340 0.005 0.000 0.196 81 Q C 1.429 177.521 176.000 0.155 0.000 0.958 81 Q CA 0.927 56.786 55.803 0.094 0.000 0.841 81 Q CB 0.010 28.814 28.738 0.110 0.000 0.915 81 Q HN 0.468 nan 8.270 nan 0.000 0.455 82 E N -0.342 119.961 120.200 0.172 0.000 2.526 82 E HA -0.059 4.294 4.350 0.005 0.000 0.198 82 E C 1.067 177.708 176.600 0.069 0.000 1.091 82 E CA 0.725 57.203 56.400 0.131 0.000 0.880 82 E CB 0.102 29.835 29.700 0.054 0.000 0.873 82 E HN 0.448 nan 8.360 nan 0.000 0.527 83 I N -0.871 119.735 120.570 0.060 0.000 4.670 83 I HA 0.078 4.251 4.170 0.005 0.000 0.339 83 I C 1.971 178.106 176.117 0.030 0.000 1.310 83 I CA 0.562 61.883 61.300 0.035 0.000 1.288 83 I CB 0.071 38.085 38.000 0.022 0.000 1.427 83 I HN 0.139 nan 8.210 nan 0.000 0.494 84 S N 0.209 115.931 115.700 0.037 0.000 2.475 84 S HA 0.198 4.671 4.470 0.005 0.000 0.224 84 S C 2.073 176.689 174.600 0.026 0.000 1.042 84 S CA 1.298 59.511 58.200 0.022 0.000 0.935 84 S CB -0.069 63.137 63.200 0.010 0.000 0.801 84 S HN 1.009 nan 8.310 nan 0.000 0.509 85 K N 1.590 122.018 120.400 0.047 0.000 2.102 85 K HA 0.631 4.954 4.320 0.005 0.000 0.206 85 K C 1.619 178.246 176.600 0.044 0.000 1.031 85 K CA 1.055 57.371 56.287 0.049 0.000 0.962 85 K CB -1.479 31.067 32.500 0.077 0.000 0.811 85 K HN 0.749 nan 8.250 nan 0.000 0.453 92 A N 1.474 124.289 122.820 -0.008 0.000 2.408 92 A HA 0.876 5.199 4.320 0.005 0.000 0.295 92 A C -0.555 177.018 177.584 -0.018 0.000 1.040 92 A CA -0.681 51.348 52.037 -0.014 0.000 0.707 92 A CB 1.892 20.884 19.000 -0.013 0.000 1.235 92 A HN 1.116 nan 8.150 nan 0.000 0.418 93 R N 1.901 122.385 120.500 -0.027 0.000 3.050 93 R HA 0.510 4.853 4.340 0.005 0.000 0.275 93 R C 0.997 177.259 176.300 -0.063 0.000 1.373 93 R CA 0.605 56.682 56.100 -0.039 0.000 1.612 93 R CB -0.188 30.090 30.300 -0.035 0.000 1.218 93 R HN 0.758 nan 8.270 nan 0.000 0.621 94 K N 1.471 121.839 120.400 -0.053 0.000 1.973 94 K HA 0.021 4.344 4.320 0.005 0.000 0.210 94 K C 0.741 177.291 176.600 -0.084 0.000 1.045 94 K CA 1.343 57.595 56.287 -0.058 0.000 0.937 94 K CB -0.426 32.053 32.500 -0.035 0.000 0.721 94 K HN 0.638 nan 8.250 nan 0.000 0.438 95 R N -0.578 119.880 120.500 -0.071 0.000 2.723 95 R HA -0.090 4.253 4.340 0.005 0.000 0.307 95 R C -0.090 176.184 176.300 -0.042 0.000 0.973 95 R CA 0.611 56.669 56.100 -0.070 0.000 0.669 95 R CB -2.239 27.988 30.300 -0.122 0.000 1.790 95 R HN 0.838 nan 8.270 nan 0.000 0.449 96 K N 2.526 122.911 120.400 -0.024 0.000 2.219 96 K HA 0.423 4.747 4.320 0.005 0.000 0.258 96 K C 0.154 176.752 176.600 -0.003 0.000 1.008 96 K CA 0.703 56.984 56.287 -0.011 0.000 0.928 96 K CB 0.650 33.148 32.500 -0.004 0.000 0.983 96 K HN 0.533 nan 8.250 nan 0.000 0.484 97 R N 1.092 121.595 120.500 0.005 0.000 2.510 97 R HA 0.271 4.614 4.340 0.005 0.000 0.294 97 R C -1.016 175.295 176.300 0.019 0.000 1.056 97 R CA -0.342 55.766 56.100 0.014 0.000 0.918 97 R CB 1.384 31.692 30.300 0.014 0.000 1.187 97 R HN 0.717 nan 8.270 nan 0.000 0.437 98 T N 2.898 117.468 114.554 0.026 0.000 2.834 98 T HA 0.077 4.431 4.350 0.005 0.000 0.298 98 T C 0.172 174.892 174.700 0.034 0.000 0.966 98 T CA 0.174 62.291 62.100 0.029 0.000 1.141 98 T CB 0.699 69.588 68.868 0.034 0.000 0.905 98 T HN 0.626 nan 8.240 nan 0.000 0.535 99 S N 4.506 120.222 115.700 0.026 0.000 2.457 99 S HA 0.600 5.074 4.470 0.005 0.000 0.289 99 S C 0.100 174.715 174.600 0.025 0.000 1.163 99 S CA -1.090 57.128 58.200 0.029 0.000 1.078 99 S CB 0.449 63.662 63.200 0.022 0.000 0.987 99 S HN 0.651 nan 8.310 nan 0.000 0.482 100 I N -0.660 119.929 120.570 0.032 0.000 2.412 100 I HA 0.512 4.685 4.170 0.005 0.000 0.296 100 I C -0.004 176.123 176.117 0.017 0.000 0.987 100 I CA -0.784 60.525 61.300 0.014 0.000 1.180 100 I CB 0.882 38.878 38.000 -0.007 0.000 1.340 100 I HN 0.669 nan 8.210 nan 0.000 0.455 101 E N 4.365 124.569 120.200 0.007 0.000 2.452 101 E HA -0.057 4.296 4.350 0.005 0.000 0.261 101 E C 0.759 177.375 176.600 0.027 0.000 0.987 101 E CA -0.024 56.384 56.400 0.013 0.000 0.926 101 E CB 0.572 30.276 29.700 0.008 0.000 0.934 101 E HN 0.549 nan 8.360 nan 0.000 0.452 102 N N 2.582 121.302 118.700 0.033 0.000 2.111 102 N HA -0.319 4.424 4.740 0.005 0.000 0.197 102 N C 2.082 177.642 175.510 0.082 0.000 1.011 102 N CA 2.284 55.364 53.050 0.049 0.000 0.880 102 N CB -0.064 38.435 38.487 0.019 0.000 1.031 102 N HN 0.591 nan 8.380 nan 0.000 0.444 103 R N 0.668 121.204 120.500 0.060 0.000 2.081 103 R HA -0.019 4.324 4.340 0.005 0.000 0.235 103 R C 2.499 178.860 176.300 0.102 0.000 1.131 103 R CA 1.725 57.880 56.100 0.092 0.000 0.960 103 R CB -1.376 28.955 30.300 0.052 0.000 0.856 103 R HN 0.203 nan 8.270 nan 0.000 0.436 104 V N 0.351 120.285 119.914 0.033 0.000 2.453 104 V HA -0.086 4.037 4.120 0.005 0.000 0.247 104 V C 3.180 179.215 176.094 -0.097 0.000 1.048 104 V CA 1.976 64.254 62.300 -0.036 0.000 1.049 104 V CB -0.949 30.839 31.823 -0.059 0.000 0.672 104 V HN 0.751 nan 8.190 nan 0.000 0.457 105 R N -0.505 119.977 120.500 -0.029 0.000 2.189 105 R HA -0.163 4.180 4.340 0.005 0.000 0.223 105 R C 1.971 178.304 176.300 0.056 0.000 1.092 105 R CA 1.564 57.650 56.100 -0.024 0.000 0.989 105 R CB -1.417 28.943 30.300 0.100 0.000 0.876 105 R HN 0.865 nan 8.270 nan 0.000 0.457 106 W N 0.766 122.029 121.300 -0.063 0.000 2.539 106 W HA -0.046 4.617 4.660 0.005 0.000 0.281 106 W C 1.432 177.923 176.519 -0.048 0.000 1.220 106 W CA 1.092 58.421 57.345 -0.025 0.000 1.332 106 W CB 0.064 29.520 29.460 -0.007 0.000 1.095 106 W HN 0.415 nan 8.180 nan 0.000 0.571 107 S N 2.202 117.840 115.700 -0.104 0.000 2.353 107 S HA -0.255 4.218 4.470 0.005 0.000 0.222 107 S C 1.918 176.329 174.600 -0.315 0.000 1.035 107 S CA 1.955 60.031 58.200 -0.207 0.000 1.025 107 S CB -1.049 62.092 63.200 -0.097 0.000 0.902 107 S HN 0.259 nan 8.310 nan 0.000 0.440 108 L N 1.431 122.402 121.223 -0.419 0.000 2.081 108 L HA -0.157 4.186 4.340 0.005 0.000 0.212 108 L C 2.859 179.421 176.870 -0.514 0.000 1.080 108 L CA 1.209 55.612 54.840 -0.728 0.000 0.754 108 L CB -0.552 40.571 42.059 -1.559 0.000 0.893 108 L HN 0.267 nan 8.230 nan 0.000 0.433 109 E N -0.104 119.912 120.200 -0.308 0.000 2.051 109 E HA -0.184 4.169 4.350 0.005 0.000 0.192 109 E C 2.183 178.655 176.600 -0.212 0.000 0.991 109 E CA 1.957 58.293 56.400 -0.107 0.000 0.799 109 E CB -0.183 29.404 29.700 -0.187 0.000 0.748 109 E HN 0.465 nan 8.360 nan 0.000 0.449 110 T N 1.280 115.527 114.554 -0.511 0.000 2.720 110 T HA -0.171 4.182 4.350 0.005 0.000 0.268 110 T C 2.050 176.679 174.700 -0.118 0.000 1.037 110 T CA 1.675 63.541 62.100 -0.390 0.000 1.144 110 T CB -0.186 68.422 68.868 -0.432 0.000 0.864 110 T HN 0.161 nan 8.240 nan 0.000 0.444 111 M N -0.299 119.273 119.600 -0.047 0.000 2.117 111 M HA 0.079 4.562 4.480 0.005 0.000 0.262 111 M C 1.049 177.507 176.300 0.263 0.000 1.065 111 M CA 0.938 56.302 55.300 0.106 0.000 1.114 111 M CB -0.397 32.307 32.600 0.172 0.000 1.361 111 M HN 0.191 nan 8.290 nan 0.000 0.408 112 F N 0.352 120.428 119.950 0.209 0.000 2.480 112 F HA 0.279 4.809 4.527 0.005 0.000 0.319 112 F C 1.227 177.091 175.800 0.107 0.000 1.230 112 F CA 0.647 58.814 58.000 0.279 0.000 1.285 112 F CB 0.614 39.789 39.000 0.291 0.000 1.208 112 F HN 0.128 nan 8.300 nan 0.000 0.579 113 L N -0.352 120.460 121.223 -0.685 0.000 5.134 113 L HA -0.395 3.948 4.340 0.005 0.000 0.407 113 L C 1.297 178.051 176.870 -0.193 0.000 0.869 113 L CA 2.883 57.496 54.840 -0.378 0.000 1.827 113 L CB -3.393 38.645 42.059 -0.034 0.000 1.501 113 L HN 1.307 nan 8.230 nan 0.000 0.610 114 K N -0.802 119.521 120.400 -0.129 0.000 2.367 114 K HA 0.664 4.987 4.320 0.005 0.000 0.195 114 K C 1.193 177.741 176.600 -0.086 0.000 1.060 114 K CA 1.712 57.949 56.287 -0.084 0.000 1.022 114 K CB 0.435 32.908 32.500 -0.044 0.000 0.894 114 K HN 2.615 nan 8.250 nan 0.000 0.540 115 S N -0.297 115.348 115.700 -0.090 0.000 2.385 115 S HA 0.325 4.798 4.470 0.005 0.000 0.191 115 S C -2.516 172.046 174.600 -0.063 0.000 1.196 115 S CA -0.711 57.447 58.200 -0.070 0.000 1.178 115 S CB 1.760 64.944 63.200 -0.026 0.000 1.258 115 S HN 0.058 nan 8.310 nan 0.000 0.430 116 P HA -0.033 nan 4.420 nan 0.000 0.217 116 P C 0.209 177.597 177.300 0.146 0.000 1.150 116 P CA 1.070 64.036 63.100 -0.223 0.000 0.832 116 P CB 0.171 31.692 31.700 -0.298 0.000 0.787 117 K N 0.210 120.625 120.400 0.025 0.000 2.682 117 K HA 0.335 4.658 4.320 0.005 0.000 0.189 117 K C -2.381 174.166 176.600 -0.088 0.000 1.062 117 K CA -1.949 54.344 56.287 0.010 0.000 0.997 117 K CB 0.614 33.124 32.500 0.017 0.000 1.405 117 K HN -0.046 nan 8.250 nan 0.000 0.588 118 P HA 0.061 nan 4.420 nan 0.000 0.271 118 P C -0.571 176.617 177.300 -0.187 0.000 1.238 118 P CA -0.276 62.662 63.100 -0.270 0.000 0.794 118 P CB 0.783 32.142 31.700 -0.568 0.000 0.959 119 S N -0.168 115.447 115.700 -0.142 0.000 2.747 119 S HA 0.242 4.716 4.470 0.005 0.000 0.300 119 S C 1.190 175.738 174.600 -0.087 0.000 1.121 119 S CA -0.598 57.548 58.200 -0.091 0.000 0.995 119 S CB 0.434 63.597 63.200 -0.061 0.000 1.113 119 S HN 0.193 nan 8.310 nan 0.000 0.547 120 L N 1.721 122.913 121.223 -0.052 0.000 2.127 120 L HA -0.127 4.216 4.340 0.005 0.000 0.211 120 L C 3.057 179.906 176.870 -0.034 0.000 1.089 120 L CA 2.100 56.919 54.840 -0.035 0.000 0.757 120 L CB -1.937 40.111 42.059 -0.018 0.000 0.899 120 L HN 0.914 nan 8.230 nan 0.000 0.434 121 Q N -1.025 118.753 119.800 -0.037 0.000 2.297 121 Q HA -0.176 4.167 4.340 0.005 0.000 0.204 121 Q C 2.129 178.106 176.000 -0.039 0.000 0.962 121 Q CA 1.527 57.311 55.803 -0.032 0.000 0.879 121 Q CB -0.579 28.142 28.738 -0.028 0.000 0.947 121 Q HN 0.585 nan 8.270 nan 0.000 0.462 122 Q N -0.497 119.267 119.800 -0.060 0.000 2.107 122 Q HA 0.222 4.565 4.340 0.005 0.000 0.195 122 Q C 2.106 178.070 176.000 -0.060 0.000 0.964 122 Q CA 0.926 56.687 55.803 -0.070 0.000 0.833 122 Q CB 0.076 28.746 28.738 -0.113 0.000 0.910 122 Q HN 0.669 nan 8.270 nan 0.000 0.465 123 I N 0.407 120.931 120.570 -0.078 0.000 2.185 123 I HA -0.393 3.780 4.170 0.005 0.000 0.246 123 I C 2.429 178.548 176.117 0.004 0.000 1.088 123 I CA 1.651 62.933 61.300 -0.029 0.000 1.347 123 I CB -0.335 37.652 38.000 -0.022 0.000 1.041 123 I HN 0.327 nan 8.210 nan 0.000 0.415 124 T N -0.792 113.759 114.554 -0.006 0.000 2.746 124 T HA -0.270 4.083 4.350 0.005 0.000 0.267 124 T C 2.163 176.863 174.700 -0.000 0.000 1.039 124 T CA 2.209 64.309 62.100 0.000 0.000 1.142 124 T CB -0.391 68.475 68.868 -0.003 0.000 0.866 124 T HN 0.655 nan 8.240 nan 0.000 0.444 125 H N 0.412 119.478 119.070 -0.006 0.000 2.326 125 H HA 0.198 4.757 4.556 0.005 0.000 0.301 125 H C 2.395 177.722 175.328 -0.002 0.000 1.081 125 H CA 1.544 57.589 56.048 -0.005 0.000 1.334 125 H CB -0.797 28.960 29.762 -0.009 0.000 1.385 125 H HN 0.576 nan 8.280 nan 0.000 0.504 126 I N 0.825 121.397 120.570 0.003 0.000 2.208 126 I HA -0.251 3.922 4.170 0.005 0.000 0.245 126 I C 3.215 179.334 176.117 0.004 0.000 1.097 126 I CA 1.137 62.443 61.300 0.010 0.000 1.363 126 I CB -0.386 37.642 38.000 0.046 0.000 1.051 126 I HN 0.616 nan 8.210 nan 0.000 0.413 127 A N 2.071 124.899 122.820 0.013 0.000 1.851 127 A HA -0.289 4.035 4.320 0.005 0.000 0.216 127 A C 1.975 179.558 177.584 -0.001 0.000 1.195 127 A CA 2.595 54.637 52.037 0.009 0.000 0.622 127 A CB -1.183 17.828 19.000 0.019 0.000 0.831 127 A HN 0.661 nan 8.150 nan 0.000 0.444 128 N N -0.628 118.072 118.700 0.000 0.000 2.396 128 N HA -0.162 4.581 4.740 0.005 0.000 0.180 128 N C 1.688 177.195 175.510 -0.005 0.000 1.028 128 N CA 1.413 54.462 53.050 -0.002 0.000 0.893 128 N CB -0.500 37.987 38.487 -0.000 0.000 0.967 128 N HN 0.708 nan 8.380 nan 0.000 0.440 129 Q N 0.261 120.057 119.800 -0.007 0.000 2.084 129 Q HA 0.008 4.351 4.340 0.005 0.000 0.202 129 Q C 1.214 177.206 176.000 -0.013 0.000 0.978 129 Q CA 1.256 57.054 55.803 -0.009 0.000 0.844 129 Q CB 0.019 28.751 28.738 -0.010 0.000 0.898 129 Q HN 0.540 nan 8.270 nan 0.000 0.426 130 L N -0.761 120.449 121.223 -0.021 0.000 2.667 130 L HA 0.349 4.692 4.340 0.005 0.000 0.232 130 L C 0.892 177.748 176.870 -0.023 0.000 1.138 130 L CA 0.214 55.037 54.840 -0.029 0.000 0.921 130 L CB 0.499 42.524 42.059 -0.055 0.000 1.180 130 L HN 0.429 nan 8.230 nan 0.000 0.487 131 G N 1.090 109.882 108.800 -0.015 0.000 2.198 131 G HA2 -0.263 3.700 3.960 0.005 0.000 0.257 131 G HA3 -0.263 3.700 3.960 0.005 0.000 0.257 131 G C -0.099 174.795 174.900 -0.009 0.000 1.042 131 G CA 0.123 45.217 45.100 -0.010 0.000 0.791 131 G HN 0.260 nan 8.290 nan 0.000 0.502 132 L N -0.445 120.771 121.223 -0.011 0.000 2.322 132 L HA 0.591 4.935 4.340 0.005 0.000 0.269 132 L C 0.501 177.374 176.870 0.005 0.000 1.012 132 L CA -1.371 53.465 54.840 -0.007 0.000 0.815 132 L CB 1.128 43.175 42.059 -0.020 0.000 1.295 132 L HN -0.008 nan 8.230 nan 0.000 0.438 133 E N 0.794 121.002 120.200 0.013 0.000 2.390 133 E HA 0.059 4.412 4.350 0.005 0.000 0.261 133 E C 0.692 177.311 176.600 0.031 0.000 1.076 133 E CA 0.150 56.562 56.400 0.020 0.000 0.905 133 E CB 0.847 30.561 29.700 0.022 0.000 0.984 133 E HN 0.622 nan 8.360 nan 0.000 0.427 134 K N 2.343 122.762 120.400 0.033 0.000 2.097 134 K HA -0.137 4.186 4.320 0.005 0.000 0.205 134 K C 1.426 178.065 176.600 0.065 0.000 1.050 134 K CA 1.819 58.133 56.287 0.045 0.000 0.938 134 K CB -0.491 32.029 32.500 0.033 0.000 0.718 134 K HN 0.338 nan 8.250 nan 0.000 0.442 135 D N 0.096 120.530 120.400 0.056 0.000 2.264 135 D HA -0.049 4.594 4.640 0.005 0.000 0.208 135 D C 1.744 178.097 176.300 0.088 0.000 0.966 135 D CA 0.891 54.930 54.000 0.065 0.000 0.864 135 D CB 0.113 40.941 40.800 0.047 0.000 0.933 135 D HN 0.235 nan 8.370 nan 0.000 0.499 136 V N -0.068 119.897 119.914 0.086 0.000 2.239 136 V HA -0.204 3.919 4.120 0.005 0.000 0.242 136 V C 2.549 178.747 176.094 0.174 0.000 1.038 136 V CA 1.051 63.416 62.300 0.107 0.000 1.002 136 V CB -0.593 31.272 31.823 0.069 0.000 0.641 136 V HN 0.060 nan 8.190 nan 0.000 0.449 137 V N 0.168 120.174 119.914 0.153 0.000 2.317 137 V HA -0.340 3.784 4.120 0.005 0.000 0.251 137 V C 2.548 178.902 176.094 0.432 0.000 1.065 137 V CA 2.542 64.989 62.300 0.244 0.000 1.049 137 V CB -0.913 31.024 31.823 0.190 0.000 0.651 137 V HN 0.465 nan 8.190 nan 0.000 0.450 138 R N -0.213 120.454 120.500 0.280 0.000 2.070 138 R HA -0.137 4.206 4.340 0.005 0.000 0.232 138 R C 2.307 178.766 176.300 0.265 0.000 1.138 138 R CA 1.902 58.152 56.100 0.250 0.000 0.936 138 R CB -0.417 29.963 30.300 0.133 0.000 0.839 138 R HN 0.412 nan 8.270 nan 0.000 0.429 139 V N -0.134 119.897 119.914 0.195 0.000 2.392 139 V HA -0.267 3.856 4.120 0.005 0.000 0.249 139 V C 1.868 178.049 176.094 0.145 0.000 1.059 139 V CA 1.930 64.314 62.300 0.139 0.000 1.051 139 V CB -0.628 31.253 31.823 0.096 0.000 0.658 139 V HN 0.552 nan 8.190 nan 0.000 0.455 140 W N 0.183 121.499 121.300 0.027 0.000 2.338 140 W HA -0.242 4.420 4.660 0.005 0.000 0.304 140 W C 2.153 178.588 176.519 -0.140 0.000 1.212 140 W CA 1.769 59.063 57.345 -0.084 0.000 1.264 140 W CB -0.387 28.985 29.460 -0.147 0.000 1.142 140 W HN 0.255 nan 8.180 nan 0.000 0.512 141 F N -0.355 119.762 119.950 0.278 0.000 2.186 141 F HA -0.188 4.342 4.527 0.004 0.000 0.299 141 F C 2.921 178.672 175.800 -0.082 0.000 1.090 141 F CA 1.883 59.979 58.000 0.160 0.000 1.307 141 F CB -1.046 38.141 39.000 0.311 0.000 1.019 141 F HN -0.175 nan 8.300 nan 0.000 0.489 142 S N 0.008 115.781 115.700 0.122 0.000 2.355 142 S HA -0.166 4.307 4.470 0.005 0.000 0.222 142 S C 2.079 176.623 174.600 -0.094 0.000 1.031 142 S CA 1.401 59.624 58.200 0.039 0.000 0.993 142 S CB -0.343 62.888 63.200 0.052 0.000 0.859 142 S HN 0.318 nan 8.310 nan 0.000 0.453 143 N N 1.241 119.825 118.700 -0.193 0.000 2.120 143 N HA -0.106 4.637 4.740 0.005 0.000 0.188 143 N C 1.915 177.166 175.510 -0.430 0.000 1.024 143 N CA 1.065 53.947 53.050 -0.280 0.000 0.852 143 N CB -0.537 37.770 38.487 -0.300 0.000 1.003 143 N HN 0.295 nan 8.380 nan 0.000 0.424 144 R N 1.787 121.838 120.500 -0.748 0.000 2.091 144 R HA 0.032 4.375 4.340 0.005 0.000 0.238 144 R C 2.114 178.041 176.300 -0.622 0.000 1.136 144 R CA 1.307 56.801 56.100 -1.010 0.000 0.959 144 R CB -0.231 28.953 30.300 -1.859 0.000 0.856 144 R HN 0.212 nan 8.270 nan 0.000 0.437 145 R N -0.303 120.029 120.500 -0.280 0.000 2.081 145 R HA -0.107 4.237 4.340 0.005 0.000 0.235 145 R C 2.390 178.681 176.300 -0.016 0.000 1.131 145 R CA 1.816 57.943 56.100 0.045 0.000 0.960 145 R CB -0.230 30.157 30.300 0.146 0.000 0.856 145 R HN 0.430 nan 8.270 nan 0.000 0.436 146 Q N 0.281 120.031 119.800 -0.084 0.000 2.167 146 Q HA -0.134 4.209 4.340 0.005 0.000 0.202 146 Q C 2.496 178.450 176.000 -0.077 0.000 0.970 146 Q CA 1.827 57.591 55.803 -0.065 0.000 0.855 146 Q CB -0.066 28.627 28.738 -0.075 0.000 0.911 146 Q HN 0.353 nan 8.270 nan 0.000 0.438 147 K N 0.717 121.036 120.400 -0.135 0.000 2.097 147 K HA -0.073 4.250 4.320 0.005 0.000 0.206 147 K C 1.968 178.536 176.600 -0.054 0.000 1.049 147 K CA 1.447 57.663 56.287 -0.118 0.000 0.933 147 K CB -1.506 30.878 32.500 -0.193 0.000 0.717 147 K HN 0.444 nan 8.250 nan 0.000 0.442 148 G N 0.756 109.545 108.800 -0.018 0.000 2.552 148 G HA2 -0.290 3.673 3.960 0.005 0.000 0.216 148 G HA3 -0.290 3.673 3.960 0.005 0.000 0.216 148 G C 1.857 176.777 174.900 0.034 0.000 1.240 148 G CA 1.474 46.609 45.100 0.058 0.000 0.796 148 G HN 0.481 nan 8.290 nan 0.000 0.568 149 K N 0.841 121.258 120.400 0.028 0.000 2.360 149 K HA -0.067 4.256 4.320 0.005 0.000 0.201 149 K C 3.049 179.652 176.600 0.004 0.000 1.046 149 K CA 1.895 58.192 56.287 0.017 0.000 0.940 149 K CB -0.676 31.833 32.500 0.015 0.000 0.748 149 K HN 0.596 nan 8.250 nan 0.000 0.465 150 R N -0.235 120.261 120.500 -0.006 0.000 2.088 150 R HA 0.162 4.505 4.340 0.005 0.000 0.232 150 R C 1.842 178.140 176.300 -0.004 0.000 1.136 150 R CA 2.295 58.389 56.100 -0.011 0.000 0.926 150 R CB -1.387 28.899 30.300 -0.023 0.000 0.837 150 R HN 0.752 nan 8.270 nan 0.000 0.429 151 S N 0.000 115.700 115.700 0.001 0.000 2.498 151 S HA 0.000 4.473 4.470 0.005 0.000 0.327 151 S CA 0.000 58.203 58.200 0.005 0.000 1.107 151 S CB 0.000 63.201 63.200 0.002 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517