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 1gt0_1_C DATA FIRST_RESID 3 DATA SEQUENCE PSDLEELEQF AKTFKQRRIK LGFTQGDVGL AMGKLYGNDF SQTTISRFEA DATA SEQUENCE LNLSFKNMSK LKPLLEKWLN DAENLXXXXX XXXXXXXXXX XXXXGLSRRR DATA SEQUENCE KKRTSIETNI RVALEKSFLE NQKPTSEEIT MIADQLNMEK EVIRVWFSNR DATA SEQUENCE RQKEKRI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.319 177.300 0.031 0.000 1.155 3 P CA 0.000 63.116 63.100 0.027 0.000 0.800 3 P CB 0.000 31.713 31.700 0.021 0.000 0.726 4 S N 1.093 116.810 115.700 0.030 0.000 2.546 4 S HA 0.012 4.482 4.470 -0.000 0.000 0.290 4 S C 1.306 175.942 174.600 0.059 0.000 1.290 4 S CA 0.362 58.581 58.200 0.032 0.000 1.069 4 S CB 0.382 63.594 63.200 0.020 0.000 0.846 4 S HN 0.032 nan 8.310 nan 0.000 0.495 5 D N 3.321 123.768 120.400 0.078 0.000 2.154 5 D HA -0.176 4.463 4.640 -0.000 0.000 0.190 5 D C 1.711 178.127 176.300 0.192 0.000 1.003 5 D CA 1.534 55.624 54.000 0.150 0.000 0.849 5 D CB -0.182 40.764 40.800 0.243 0.000 0.942 5 D HN 0.570 nan 8.370 nan 0.000 0.446 6 L N 0.713 122.042 121.223 0.176 0.000 2.093 6 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 6 L C 2.125 179.055 176.870 0.100 0.000 1.085 6 L CA 1.632 56.577 54.840 0.175 0.000 0.755 6 L CB -0.395 41.712 42.059 0.080 0.000 0.904 6 L HN -0.047 nan 8.230 nan 0.000 0.435 7 E N -0.294 119.948 120.200 0.070 0.000 2.152 7 E HA -0.198 4.151 4.350 -0.000 0.000 0.192 7 E C 1.784 178.425 176.600 0.068 0.000 0.983 7 E CA 1.519 57.951 56.400 0.054 0.000 0.818 7 E CB -0.247 29.476 29.700 0.039 0.000 0.758 7 E HN 0.618 nan 8.360 nan 0.000 0.467 8 E N -0.026 120.220 120.200 0.078 0.000 2.046 8 E HA -0.124 4.225 4.350 -0.000 0.000 0.190 8 E C 1.990 178.661 176.600 0.119 0.000 0.982 8 E CA 0.962 57.416 56.400 0.089 0.000 0.800 8 E CB -0.228 29.512 29.700 0.067 0.000 0.756 8 E HN 0.191 nan 8.360 nan 0.000 0.449 9 L N 1.624 122.903 121.223 0.093 0.000 2.042 9 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 9 L C 2.360 179.266 176.870 0.060 0.000 1.076 9 L CA 1.791 56.676 54.840 0.074 0.000 0.749 9 L CB -0.433 41.640 42.059 0.023 0.000 0.893 9 L HN 0.056 nan 8.230 nan 0.000 0.432 10 E N -1.155 119.074 120.200 0.049 0.000 2.077 10 E HA -0.224 4.125 4.350 -0.000 0.000 0.193 10 E C 2.133 178.755 176.600 0.036 0.000 0.989 10 E CA 1.336 57.747 56.400 0.019 0.000 0.800 10 E CB -0.128 29.588 29.700 0.026 0.000 0.746 10 E HN 0.398 nan 8.360 nan 0.000 0.452 11 Q N -1.009 118.839 119.800 0.079 0.000 2.245 11 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 11 Q C 1.915 177.996 176.000 0.134 0.000 0.955 11 Q CA 0.662 56.519 55.803 0.090 0.000 0.870 11 Q CB -0.218 28.578 28.738 0.096 0.000 0.945 11 Q HN 0.367 nan 8.270 nan 0.000 0.461 12 F N 1.091 121.076 119.950 0.058 0.000 2.206 12 F HA -0.054 4.473 4.527 0.000 0.000 0.298 12 F C 2.050 177.960 175.800 0.183 0.000 1.090 12 F CA 1.086 59.161 58.000 0.125 0.000 1.323 12 F CB -0.236 38.844 39.000 0.132 0.000 1.028 12 F HN 0.020 nan 8.300 nan 0.000 0.492 13 A N 0.599 123.397 122.820 -0.037 0.000 1.908 13 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 13 A C 2.267 179.826 177.584 -0.041 0.000 1.181 13 A CA 1.963 53.929 52.037 -0.118 0.000 0.627 13 A CB -0.639 18.213 19.000 -0.247 0.000 0.818 13 A HN 0.460 nan 8.150 nan 0.000 0.445 14 K N -1.207 119.173 120.400 -0.034 0.000 2.001 14 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 14 K C 2.211 178.797 176.600 -0.023 0.000 1.048 14 K CA 1.658 57.938 56.287 -0.012 0.000 0.932 14 K CB -0.623 31.876 32.500 -0.002 0.000 0.715 14 K HN 0.390 nan 8.250 nan 0.000 0.437 15 T N 1.360 115.890 114.554 -0.041 0.000 2.622 15 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 15 T C 1.505 176.136 174.700 -0.115 0.000 1.047 15 T CA 1.592 63.663 62.100 -0.050 0.000 1.159 15 T CB -0.428 68.445 68.868 0.008 0.000 0.863 15 T HN 0.208 nan 8.240 nan 0.000 0.422 16 F N 2.027 121.708 119.950 -0.448 0.000 2.063 16 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 16 F C 2.393 178.104 175.800 -0.149 0.000 1.109 16 F CA 2.166 59.904 58.000 -0.437 0.000 1.212 16 F CB -0.250 38.325 39.000 -0.708 0.000 0.973 16 F HN 0.037 nan 8.300 nan 0.000 0.480 17 K N -0.048 120.382 120.400 0.050 0.000 2.009 17 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 17 K C 2.137 178.693 176.600 -0.073 0.000 1.049 17 K CA 2.049 58.351 56.287 0.025 0.000 0.929 17 K CB -0.338 32.214 32.500 0.088 0.000 0.714 17 K HN 0.462 nan 8.250 nan 0.000 0.440 18 Q N 0.139 119.904 119.800 -0.057 0.000 2.014 18 Q HA -0.200 4.140 4.340 -0.000 0.000 0.207 18 Q C 2.252 178.206 176.000 -0.077 0.000 0.993 18 Q CA 1.915 57.690 55.803 -0.047 0.000 0.850 18 Q CB -0.210 28.509 28.738 -0.032 0.000 0.916 18 Q HN 0.307 nan 8.270 nan 0.000 0.417 19 R N 0.235 120.659 120.500 -0.126 0.000 2.159 19 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 19 R C 2.339 178.542 176.300 -0.162 0.000 1.131 19 R CA 1.094 57.110 56.100 -0.140 0.000 0.982 19 R CB -0.204 29.993 30.300 -0.171 0.000 0.868 19 R HN 0.185 nan 8.270 nan 0.000 0.453 20 R N 0.896 121.245 120.500 -0.251 0.000 2.062 20 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 20 R C 2.131 178.451 176.300 0.034 0.000 1.125 20 R CA 1.122 57.121 56.100 -0.168 0.000 0.966 20 R CB -0.066 30.055 30.300 -0.299 0.000 0.861 20 R HN 0.171 nan 8.270 nan 0.000 0.433 21 I N 1.612 122.188 120.570 0.009 0.000 2.361 21 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 21 I C 2.926 179.070 176.117 0.044 0.000 1.133 21 I CA 1.527 62.853 61.300 0.044 0.000 1.413 21 I CB -0.565 37.449 38.000 0.023 0.000 1.073 21 I HN 0.265 nan 8.210 nan 0.000 0.424 22 K N 1.283 121.697 120.400 0.023 0.000 1.987 22 K HA -0.172 4.147 4.320 -0.000 0.000 0.216 22 K C 1.709 178.339 176.600 0.051 0.000 1.051 22 K CA 1.744 58.043 56.287 0.021 0.000 0.942 22 K CB -1.505 30.995 32.500 0.001 0.000 0.722 22 K HN 0.178 nan 8.250 nan 0.000 0.444 23 L N 0.962 122.248 121.223 0.104 0.000 2.740 23 L HA 0.137 4.477 4.340 -0.000 0.000 0.242 23 L C 1.644 178.590 176.870 0.126 0.000 1.175 23 L CA 1.116 56.067 54.840 0.185 0.000 0.859 23 L CB -1.207 41.126 42.059 0.456 0.000 0.992 23 L HN 0.711 nan 8.230 nan 0.000 0.454 24 G N -1.075 107.771 108.800 0.077 0.000 2.356 24 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.296 24 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.296 24 G C 0.034 174.920 174.900 -0.023 0.000 1.022 24 G CA -0.088 45.016 45.100 0.007 0.000 0.961 24 G HN 0.213 nan 8.290 nan 0.000 0.510 25 F N 0.049 120.027 119.950 0.047 0.000 2.436 25 F HA 0.565 5.092 4.527 0.000 0.000 0.340 25 F C 1.029 176.861 175.800 0.052 0.000 1.113 25 F CA -0.402 57.644 58.000 0.078 0.000 1.022 25 F CB 2.036 41.132 39.000 0.159 0.000 1.128 25 F HN 0.016 nan 8.300 nan 0.000 0.466 26 T N 2.996 117.721 114.554 0.285 0.000 2.904 26 T HA 0.072 4.422 4.350 -0.000 0.000 0.290 26 T C 1.220 176.012 174.700 0.152 0.000 1.018 26 T CA -0.231 61.970 62.100 0.168 0.000 1.075 26 T CB 1.147 70.084 68.868 0.114 0.000 0.986 26 T HN 0.672 nan 8.240 nan 0.000 0.523 27 Q N 1.740 121.600 119.800 0.101 0.000 2.096 27 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 27 Q C 2.432 178.460 176.000 0.047 0.000 0.982 27 Q CA 1.583 57.430 55.803 0.074 0.000 0.850 27 Q CB -0.369 28.410 28.738 0.068 0.000 0.901 27 Q HN 0.912 nan 8.270 nan 0.000 0.422 28 G N 0.986 109.822 108.800 0.059 0.000 2.432 28 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 28 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 28 G C 0.931 175.867 174.900 0.061 0.000 1.135 28 G CA 0.928 46.058 45.100 0.050 0.000 0.767 28 G HN 0.246 nan 8.290 nan 0.000 0.550 29 D N 0.298 120.769 120.400 0.119 0.000 2.117 29 D HA -0.070 4.569 4.640 -0.000 0.000 0.198 29 D C 2.787 179.134 176.300 0.078 0.000 0.982 29 D CA 0.640 54.759 54.000 0.199 0.000 0.828 29 D CB -0.272 40.801 40.800 0.456 0.000 0.967 29 D HN 0.205 nan 8.370 nan 0.000 0.464 30 V N 1.255 121.110 119.914 -0.097 0.000 2.295 30 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 30 V C 2.607 178.476 176.094 -0.376 0.000 1.049 30 V CA 2.047 64.018 62.300 -0.548 0.000 1.024 30 V CB -1.046 30.372 31.823 -0.674 0.000 0.648 30 V HN 0.229 nan 8.190 nan 0.000 0.447 31 G N -0.282 108.428 108.800 -0.150 0.000 2.450 31 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 31 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 31 G C 1.546 176.437 174.900 -0.016 0.000 1.130 31 G CA 0.697 45.781 45.100 -0.026 0.000 0.760 31 G HN 0.348 nan 8.290 nan 0.000 0.557 32 L N 1.123 122.336 121.223 -0.017 0.000 2.056 32 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 32 L C 3.129 180.001 176.870 0.004 0.000 1.078 32 L CA 2.065 56.910 54.840 0.008 0.000 0.749 32 L CB -1.205 40.881 42.059 0.046 0.000 0.901 32 L HN 0.318 nan 8.230 nan 0.000 0.433 33 A N -0.954 121.857 122.820 -0.013 0.000 2.015 33 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 33 A C 2.113 179.686 177.584 -0.017 0.000 1.163 33 A CA 1.319 53.378 52.037 0.038 0.000 0.646 33 A CB -0.303 18.792 19.000 0.158 0.000 0.806 33 A HN 0.419 nan 8.150 nan 0.000 0.448 34 M N -0.540 119.018 119.600 -0.071 0.000 2.319 34 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 34 M C 2.220 178.529 176.300 0.014 0.000 1.068 34 M CA 1.201 56.539 55.300 0.063 0.000 1.118 34 M CB -1.485 31.311 32.600 0.328 0.000 1.395 34 M HN 0.470 nan 8.290 nan 0.000 0.435 35 G N 1.305 110.088 108.800 -0.029 0.000 2.480 35 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 35 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 35 G C 1.646 176.506 174.900 -0.066 0.000 1.200 35 G CA 1.534 46.596 45.100 -0.063 0.000 0.782 35 G HN 0.322 nan 8.290 nan 0.000 0.554 36 K N 0.106 120.474 120.400 -0.053 0.000 2.020 36 K HA -0.081 4.239 4.320 -0.000 0.000 0.212 36 K C 2.403 178.931 176.600 -0.120 0.000 1.050 36 K CA 1.148 57.401 56.287 -0.057 0.000 0.929 36 K CB -0.826 31.661 32.500 -0.023 0.000 0.714 36 K HN 0.213 nan 8.250 nan 0.000 0.443 37 L N -0.371 120.714 121.223 -0.231 0.000 2.042 37 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 37 L C 1.369 177.888 176.870 -0.585 0.000 1.076 37 L CA 1.782 56.309 54.840 -0.520 0.000 0.749 37 L CB -0.557 40.953 42.059 -0.916 0.000 0.893 37 L HN 0.297 nan 8.230 nan 0.000 0.432 38 Y N -1.474 118.840 120.300 0.023 0.000 2.682 38 Y HA 0.515 5.065 4.550 -0.000 0.000 0.251 38 Y C 1.524 177.399 175.900 -0.043 0.000 1.172 38 Y CA -0.353 57.751 58.100 0.006 0.000 1.186 38 Y CB -0.196 38.292 38.460 0.047 0.000 1.216 38 Y HN 0.111 nan 8.280 nan 0.000 0.540 39 G N 1.303 110.127 108.800 0.039 0.000 2.221 39 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 39 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 39 G C -0.228 174.637 174.900 -0.057 0.000 1.041 39 G CA 0.492 45.589 45.100 -0.005 0.000 0.807 39 G HN 0.541 nan 8.290 nan 0.000 0.502 40 N N -0.937 117.692 118.700 -0.118 0.000 4.091 40 N HA 0.288 5.028 4.740 -0.000 0.000 0.196 40 N C -1.325 173.942 175.510 -0.404 0.000 1.048 40 N CA -0.754 52.145 53.050 -0.253 0.000 1.120 40 N CB 1.157 39.458 38.487 -0.311 0.000 1.637 40 N HN 0.134 nan 8.380 nan 0.000 0.727 41 D N 0.562 120.750 120.400 -0.353 0.000 2.423 41 D HA 0.475 5.115 4.640 -0.000 0.000 0.255 41 D C -0.942 175.013 176.300 -0.574 0.000 1.174 41 D CA 0.381 54.185 54.000 -0.327 0.000 1.008 41 D CB 0.872 41.587 40.800 -0.141 0.000 1.101 41 D HN 0.139 nan 8.370 nan 0.000 0.516 42 F N 0.305 120.235 119.950 -0.032 0.000 2.518 42 F HA 0.286 4.813 4.527 -0.000 0.000 0.323 42 F C 0.393 176.165 175.800 -0.047 0.000 1.129 42 F CA -1.125 56.846 58.000 -0.049 0.000 0.920 42 F CB 1.402 40.351 39.000 -0.084 0.000 1.160 42 F HN 0.215 nan 8.300 nan 0.000 0.440 43 S N 2.337 118.133 115.700 0.160 0.000 2.589 43 S HA 0.025 4.495 4.470 -0.000 0.000 0.265 43 S C 1.119 175.761 174.600 0.070 0.000 1.342 43 S CA -0.422 57.828 58.200 0.083 0.000 1.005 43 S CB 0.992 64.232 63.200 0.067 0.000 0.909 43 S HN 0.778 nan 8.310 nan 0.000 0.555 44 Q N 0.879 120.707 119.800 0.047 0.000 2.124 44 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 44 Q C 1.798 177.822 176.000 0.039 0.000 0.977 44 Q CA 2.271 58.098 55.803 0.039 0.000 0.850 44 Q CB -1.214 27.546 28.738 0.036 0.000 0.901 44 Q HN 0.922 nan 8.270 nan 0.000 0.429 45 T N 0.726 115.303 114.554 0.039 0.000 2.665 45 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 45 T C 1.839 176.561 174.700 0.037 0.000 1.035 45 T CA 2.103 64.224 62.100 0.035 0.000 1.151 45 T CB -0.540 68.347 68.868 0.032 0.000 0.862 45 T HN 0.395 nan 8.240 nan 0.000 0.438 46 T N 2.335 116.916 114.554 0.045 0.000 2.746 46 T HA -0.030 4.319 4.350 -0.000 0.000 0.267 46 T C 1.946 176.651 174.700 0.008 0.000 1.039 46 T CA 0.775 62.892 62.100 0.028 0.000 1.142 46 T CB -0.285 68.608 68.868 0.043 0.000 0.866 46 T HN 0.208 nan 8.240 nan 0.000 0.444 47 I N 1.521 122.089 120.570 -0.003 0.000 2.226 47 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 47 I C 2.727 178.888 176.117 0.073 0.000 1.100 47 I CA 1.200 62.495 61.300 -0.010 0.000 1.374 47 I CB -1.620 36.372 38.000 -0.014 0.000 1.057 47 I HN 0.272 nan 8.210 nan 0.000 0.413 48 S N 0.930 116.666 115.700 0.061 0.000 2.368 48 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 48 S C 2.210 176.840 174.600 0.049 0.000 1.029 48 S CA 0.962 59.198 58.200 0.061 0.000 0.988 48 S CB -0.065 63.161 63.200 0.043 0.000 0.838 48 S HN 0.373 nan 8.310 nan 0.000 0.462 49 R N -0.678 119.847 120.500 0.042 0.000 2.075 49 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 49 R C 2.135 178.436 176.300 0.001 0.000 1.126 49 R CA 1.573 57.683 56.100 0.017 0.000 0.963 49 R CB -0.714 29.596 30.300 0.016 0.000 0.858 49 R HN 0.547 nan 8.270 nan 0.000 0.435 50 F N 2.392 122.284 119.950 -0.097 0.000 2.069 50 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 50 F C 1.987 177.726 175.800 -0.102 0.000 1.113 50 F CA 1.709 59.629 58.000 -0.134 0.000 1.214 50 F CB -0.124 38.738 39.000 -0.229 0.000 0.978 50 F HN -0.026 nan 8.300 nan 0.000 0.474 51 E N -0.406 119.844 120.200 0.084 0.000 2.333 51 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 51 E C 1.404 177.968 176.600 -0.059 0.000 1.007 51 E CA 0.660 57.081 56.400 0.035 0.000 0.845 51 E CB -0.254 29.538 29.700 0.154 0.000 0.766 51 E HN 0.450 nan 8.360 nan 0.000 0.507 52 A N 0.473 123.249 122.820 -0.073 0.000 2.535 52 A HA 0.177 4.497 4.320 -0.000 0.000 0.273 52 A C 0.592 178.120 177.584 -0.095 0.000 1.267 52 A CA -0.329 51.669 52.037 -0.064 0.000 0.940 52 A CB 0.398 19.382 19.000 -0.027 0.000 1.101 52 A HN 0.173 nan 8.150 nan 0.000 0.521 53 L N -0.919 120.201 121.223 -0.172 0.000 4.040 53 L HA -0.231 4.109 4.340 -0.000 0.000 0.410 53 L C 0.155 176.967 176.870 -0.096 0.000 1.187 53 L CA 1.092 55.837 54.840 -0.157 0.000 0.956 53 L CB -2.728 39.272 42.059 -0.099 0.000 2.022 53 L HN 0.698 nan 8.230 nan 0.000 0.897 54 N N -0.423 118.227 118.700 -0.084 0.000 2.376 54 N HA 0.449 5.189 4.740 -0.000 0.000 0.249 54 N C 0.276 175.767 175.510 -0.032 0.000 1.140 54 N CA -0.104 52.920 53.050 -0.043 0.000 0.870 54 N CB 0.524 38.996 38.487 -0.025 0.000 1.124 54 N HN 0.337 nan 8.380 nan 0.000 0.505 55 L N -0.633 120.563 121.223 -0.045 0.000 2.256 55 L HA 0.515 4.855 4.340 -0.000 0.000 0.261 55 L C 0.531 177.394 176.870 -0.012 0.000 1.022 55 L CA -1.103 53.722 54.840 -0.024 0.000 0.828 55 L CB 1.408 43.454 42.059 -0.021 0.000 1.374 55 L HN 0.082 nan 8.230 nan 0.000 0.436 56 S N -0.757 114.946 115.700 0.004 0.000 2.600 56 S HA 0.080 4.550 4.470 -0.000 0.000 0.265 56 S C 0.739 175.369 174.600 0.050 0.000 1.325 56 S CA -0.283 57.942 58.200 0.041 0.000 1.002 56 S CB 0.518 63.742 63.200 0.041 0.000 0.921 56 S HN 0.529 nan 8.310 nan 0.000 0.554 57 F N 1.721 121.652 119.950 -0.032 0.000 2.075 57 F HA -0.016 4.511 4.527 -0.000 0.000 0.297 57 F C 2.343 178.129 175.800 -0.024 0.000 1.113 57 F CA 2.037 60.017 58.000 -0.034 0.000 1.218 57 F CB -0.633 38.350 39.000 -0.029 0.000 0.984 57 F HN 0.687 nan 8.300 nan 0.000 0.472 58 K N 0.819 121.209 120.400 -0.017 0.000 2.020 58 K HA -0.282 4.038 4.320 -0.000 0.000 0.212 58 K C 2.145 178.660 176.600 -0.141 0.000 1.050 58 K CA 2.160 58.396 56.287 -0.085 0.000 0.929 58 K CB -0.869 31.654 32.500 0.038 0.000 0.714 58 K HN 0.470 nan 8.250 nan 0.000 0.443 59 N N -0.653 117.999 118.700 -0.079 0.000 2.104 59 N HA -0.216 4.523 4.740 -0.000 0.000 0.190 59 N C 1.940 177.398 175.510 -0.087 0.000 1.024 59 N CA 1.512 54.520 53.050 -0.071 0.000 0.853 59 N CB -0.078 38.389 38.487 -0.034 0.000 1.008 59 N HN 0.240 nan 8.380 nan 0.000 0.424 60 M N 0.428 119.967 119.600 -0.101 0.000 2.086 60 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 60 M C 2.048 178.308 176.300 -0.066 0.000 1.067 60 M CA 1.420 56.702 55.300 -0.031 0.000 1.116 60 M CB 0.017 32.515 32.600 -0.171 0.000 1.348 60 M HN 0.010 nan 8.290 nan 0.000 0.407 61 S N 0.440 115.965 115.700 -0.292 0.000 2.420 61 S HA -0.161 4.309 4.470 -0.000 0.000 0.237 61 S C 1.741 176.222 174.600 -0.197 0.000 1.023 61 S CA 1.350 59.364 58.200 -0.310 0.000 0.991 61 S CB -0.301 62.598 63.200 -0.501 0.000 0.792 61 S HN 0.490 nan 8.310 nan 0.000 0.488 62 K N 0.054 120.351 120.400 -0.172 0.000 2.186 62 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 62 K C 1.443 177.922 176.600 -0.202 0.000 1.052 62 K CA 0.575 56.767 56.287 -0.159 0.000 0.965 62 K CB -0.082 32.341 32.500 -0.128 0.000 0.746 62 K HN 0.184 nan 8.250 nan 0.000 0.457 63 L N 1.504 122.596 121.223 -0.218 0.000 2.341 63 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 63 L C 2.104 178.730 176.870 -0.406 0.000 1.115 63 L CA 1.289 55.894 54.840 -0.391 0.000 0.820 63 L CB -0.470 41.272 42.059 -0.529 0.000 0.944 63 L HN 0.054 nan 8.230 nan 0.000 0.452 64 K N 0.400 120.675 120.400 -0.209 0.000 2.032 64 K HA -0.237 4.083 4.320 -0.000 0.000 0.218 64 K C -0.471 175.939 176.600 -0.316 0.000 1.054 64 K CA 2.264 58.417 56.287 -0.223 0.000 0.941 64 K CB -1.051 31.333 32.500 -0.193 0.000 0.720 64 K HN 0.174 nan 8.250 nan 0.000 0.449 65 P HA -0.196 nan 4.420 nan 0.000 0.216 65 P C 1.316 178.536 177.300 -0.133 0.000 1.157 65 P CA 1.582 64.571 63.100 -0.185 0.000 0.880 65 P CB -0.089 31.514 31.700 -0.161 0.000 0.791 66 L N -1.772 119.321 121.223 -0.218 0.000 2.046 66 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 66 L C 2.518 179.423 176.870 0.058 0.000 1.077 66 L CA 1.474 56.208 54.840 -0.177 0.000 0.747 66 L CB -1.233 40.538 42.059 -0.480 0.000 0.896 66 L HN -0.015 nan 8.230 nan 0.000 0.432 67 L N -0.305 120.847 121.223 -0.118 0.000 2.141 67 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 67 L C 2.585 179.705 176.870 0.417 0.000 1.094 67 L CA 1.022 55.872 54.840 0.016 0.000 0.763 67 L CB -0.378 41.348 42.059 -0.554 0.000 0.908 67 L HN 0.340 nan 8.230 nan 0.000 0.437 68 E N 0.736 121.074 120.200 0.229 0.000 2.046 68 E HA -0.256 4.094 4.350 -0.000 0.000 0.190 68 E C 2.238 178.977 176.600 0.232 0.000 0.982 68 E CA 1.107 57.664 56.400 0.263 0.000 0.800 68 E CB 0.138 29.786 29.700 -0.085 0.000 0.756 68 E HN 0.238 nan 8.360 nan 0.000 0.449 69 K N -0.136 120.373 120.400 0.183 0.000 2.009 69 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 69 K C 1.988 178.698 176.600 0.183 0.000 1.049 69 K CA 1.788 58.175 56.287 0.168 0.000 0.929 69 K CB -0.454 32.169 32.500 0.204 0.000 0.714 69 K HN 0.282 nan 8.250 nan 0.000 0.440 70 W N 1.363 122.742 121.300 0.131 0.000 2.318 70 W HA -0.269 4.391 4.660 -0.001 0.000 0.313 70 W C 1.721 178.266 176.519 0.043 0.000 1.221 70 W CA 1.458 58.851 57.345 0.080 0.000 1.266 70 W CB -0.489 29.034 29.460 0.104 0.000 1.150 70 W HN 0.200 nan 8.180 nan 0.000 0.496 71 L N 1.512 122.794 121.223 0.099 0.000 2.046 71 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 71 L C 2.004 178.695 176.870 -0.299 0.000 1.077 71 L CA 2.565 57.255 54.840 -0.249 0.000 0.747 71 L CB -1.340 40.863 42.059 0.241 0.000 0.896 71 L HN 0.142 nan 8.230 nan 0.000 0.432 72 N N -0.795 117.844 118.700 -0.101 0.000 2.058 72 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 72 N C 1.174 176.582 175.510 -0.170 0.000 1.037 72 N CA 1.247 54.242 53.050 -0.092 0.000 0.848 72 N CB -0.215 38.264 38.487 -0.014 0.000 1.021 72 N HN 0.323 nan 8.380 nan 0.000 0.422 73 D N 0.225 120.509 120.400 -0.192 0.000 2.354 73 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 73 D C 1.308 177.427 176.300 -0.302 0.000 0.970 73 D CA 0.486 54.364 54.000 -0.203 0.000 0.905 73 D CB -0.040 40.660 40.800 -0.166 0.000 0.903 73 D HN 0.343 nan 8.370 nan 0.000 0.508 74 A N -0.154 122.371 122.820 -0.491 0.000 2.108 74 A HA 0.064 4.384 4.320 -0.000 0.000 0.206 74 A C 1.873 179.282 177.584 -0.293 0.000 1.212 74 A CA -0.031 51.704 52.037 -0.502 0.000 0.843 74 A CB 0.244 18.616 19.000 -1.048 0.000 0.902 74 A HN 0.027 nan 8.150 nan 0.000 0.477 75 E N 0.654 120.698 120.200 -0.260 0.000 2.216 75 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 75 E C 1.130 177.676 176.600 -0.091 0.000 0.988 75 E CA 0.528 56.843 56.400 -0.142 0.000 0.834 75 E CB -0.117 29.514 29.700 -0.114 0.000 0.772 75 E HN 0.502 nan 8.360 nan 0.000 0.479 76 N N 1.044 119.686 118.700 -0.097 0.000 2.069 76 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 76 N C 1.127 176.606 175.510 -0.051 0.000 1.031 76 N CA 0.670 53.682 53.050 -0.063 0.000 0.852 76 N CB -0.285 38.165 38.487 -0.062 0.000 1.018 76 N HN 0.109 nan 8.380 nan 0.000 0.423 98 L N 1.112 122.337 121.223 0.003 0.000 2.469 98 L HA 0.603 4.943 4.340 -0.000 0.000 0.253 98 L C 0.905 177.776 176.870 0.003 0.000 1.143 98 L CA -0.561 54.281 54.840 0.003 0.000 0.804 98 L CB 1.243 43.303 42.059 0.003 0.000 1.214 98 L HN 0.043 nan 8.230 nan 0.000 0.476 99 S N -0.709 114.992 115.700 0.003 0.000 2.681 99 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 99 S C -0.400 174.199 174.600 -0.002 0.000 1.209 99 S CA -0.641 57.560 58.200 0.001 0.000 0.988 99 S CB 0.984 64.185 63.200 0.002 0.000 1.006 99 S HN 0.419 nan 8.310 nan 0.000 0.558 100 R N 0.508 121.005 120.500 -0.005 0.000 2.686 100 R HA 0.471 4.810 4.340 -0.000 0.000 0.286 100 R C -0.639 175.651 176.300 -0.016 0.000 0.969 100 R CA -0.908 55.187 56.100 -0.008 0.000 0.898 100 R CB 1.356 31.652 30.300 -0.006 0.000 1.183 100 R HN 0.535 nan 8.270 nan 0.000 0.456 101 R N 2.097 122.584 120.500 -0.022 0.000 2.489 101 R HA 0.100 4.440 4.340 -0.000 0.000 0.287 101 R C -0.359 175.920 176.300 -0.035 0.000 1.053 101 R CA -0.206 55.873 56.100 -0.036 0.000 1.036 101 R CB 0.599 30.877 30.300 -0.038 0.000 0.966 101 R HN 0.496 nan 8.270 nan 0.000 0.432 102 R N 3.021 123.493 120.500 -0.046 0.000 2.587 102 R HA -0.127 4.213 4.340 -0.000 0.000 0.268 102 R C 0.127 176.412 176.300 -0.026 0.000 0.978 102 R CA 0.828 56.907 56.100 -0.035 0.000 1.097 102 R CB 0.359 30.631 30.300 -0.047 0.000 0.917 102 R HN 0.551 nan 8.270 nan 0.000 0.414 103 K N 3.453 123.845 120.400 -0.013 0.000 2.401 103 K HA -0.021 4.299 4.320 -0.000 0.000 0.278 103 K C -0.092 176.503 176.600 -0.008 0.000 1.018 103 K CA -0.075 56.208 56.287 -0.007 0.000 0.981 103 K CB 0.677 33.179 32.500 0.002 0.000 0.933 103 K HN 0.393 nan 8.250 nan 0.000 0.477 104 K N 3.604 123.999 120.400 -0.008 0.000 2.414 104 K HA -0.048 4.272 4.320 -0.000 0.000 0.272 104 K C -0.094 176.507 176.600 0.001 0.000 0.993 104 K CA -0.101 56.182 56.287 -0.007 0.000 0.964 104 K CB 0.612 33.109 32.500 -0.006 0.000 0.925 104 K HN 0.558 nan 8.250 nan 0.000 0.487 105 R N 2.456 122.958 120.500 0.003 0.000 2.347 105 R HA 0.101 4.441 4.340 -0.000 0.000 0.304 105 R C -1.129 175.178 176.300 0.011 0.000 1.072 105 R CA 0.085 56.190 56.100 0.009 0.000 0.980 105 R CB 0.672 30.978 30.300 0.009 0.000 0.986 105 R HN 0.607 nan 8.270 nan 0.000 0.448 106 T N 2.805 117.369 114.554 0.017 0.000 2.841 106 T HA 0.212 4.562 4.350 -0.000 0.000 0.285 106 T C -0.532 174.182 174.700 0.024 0.000 0.991 106 T CA -0.595 61.515 62.100 0.017 0.000 0.966 106 T CB 1.746 70.623 68.868 0.015 0.000 0.962 106 T HN 0.559 nan 8.240 nan 0.000 0.438 107 S N 2.728 118.441 115.700 0.021 0.000 2.573 107 S HA 0.232 4.702 4.470 -0.000 0.000 0.277 107 S C 0.430 175.048 174.600 0.029 0.000 1.346 107 S CA -0.646 57.570 58.200 0.026 0.000 1.034 107 S CB 0.183 63.394 63.200 0.019 0.000 0.879 107 S HN 0.472 nan 8.310 nan 0.000 0.528 108 I N 2.561 123.156 120.570 0.042 0.000 2.301 108 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 108 I C 0.710 176.837 176.117 0.017 0.000 1.046 108 I CA -0.379 60.942 61.300 0.034 0.000 1.282 108 I CB 0.182 38.228 38.000 0.075 0.000 1.409 108 I HN 0.634 nan 8.210 nan 0.000 0.484 109 E N 3.575 123.776 120.200 0.001 0.000 2.459 109 E HA -0.031 4.319 4.350 -0.000 0.000 0.264 109 E C 1.248 177.846 176.600 -0.004 0.000 1.055 109 E CA 0.461 56.860 56.400 -0.002 0.000 0.957 109 E CB 0.764 30.459 29.700 -0.008 0.000 0.952 109 E HN 0.585 nan 8.360 nan 0.000 0.448 110 T N 2.451 117.006 114.554 0.001 0.000 2.665 110 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 110 T C 1.432 176.127 174.700 -0.007 0.000 1.035 110 T CA 1.850 63.951 62.100 0.002 0.000 1.151 110 T CB -0.526 68.344 68.868 0.005 0.000 0.862 110 T HN 0.699 nan 8.240 nan 0.000 0.438 111 N N 1.846 120.539 118.700 -0.013 0.000 2.069 111 N HA -0.135 4.604 4.740 -0.000 0.000 0.191 111 N C 1.695 177.182 175.510 -0.038 0.000 1.031 111 N CA 1.366 54.404 53.050 -0.019 0.000 0.852 111 N CB -0.642 37.835 38.487 -0.017 0.000 1.018 111 N HN 0.241 nan 8.380 nan 0.000 0.423 112 I N 0.428 120.967 120.570 -0.052 0.000 2.226 112 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 112 I C 2.567 178.605 176.117 -0.132 0.000 1.100 112 I CA 1.071 62.313 61.300 -0.096 0.000 1.374 112 I CB -1.260 36.679 38.000 -0.102 0.000 1.057 112 I HN 0.245 nan 8.210 nan 0.000 0.413 113 R N 1.205 121.660 120.500 -0.074 0.000 2.096 113 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 113 R C 2.251 178.534 176.300 -0.030 0.000 1.139 113 R CA 1.743 57.823 56.100 -0.032 0.000 0.952 113 R CB -0.682 29.639 30.300 0.036 0.000 0.854 113 R HN 0.223 nan 8.270 nan 0.000 0.436 114 V N 0.586 120.489 119.914 -0.019 0.000 2.343 114 V HA -0.197 3.922 4.120 -0.000 0.000 0.247 114 V C 2.384 178.464 176.094 -0.023 0.000 1.051 114 V CA 1.859 64.158 62.300 -0.002 0.000 1.036 114 V CB -1.063 30.762 31.823 0.003 0.000 0.654 114 V HN 0.551 nan 8.190 nan 0.000 0.451 115 A N 0.076 122.861 122.820 -0.058 0.000 1.845 115 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 115 A C 2.245 179.759 177.584 -0.118 0.000 1.195 115 A CA 1.953 53.949 52.037 -0.068 0.000 0.616 115 A CB -0.713 18.240 19.000 -0.078 0.000 0.832 115 A HN 0.466 nan 8.150 nan 0.000 0.443 116 L N -0.811 120.247 121.223 -0.276 0.000 2.081 116 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 116 L C 2.690 179.358 176.870 -0.337 0.000 1.080 116 L CA 1.740 56.231 54.840 -0.581 0.000 0.754 116 L CB -0.394 40.880 42.059 -1.308 0.000 0.893 116 L HN 0.474 nan 8.230 nan 0.000 0.433 117 E N 0.584 120.739 120.200 -0.076 0.000 2.077 117 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 117 E C 2.082 178.797 176.600 0.192 0.000 0.989 117 E CA 1.506 58.008 56.400 0.170 0.000 0.800 117 E CB 0.060 29.846 29.700 0.143 0.000 0.746 117 E HN 0.287 nan 8.360 nan 0.000 0.452 118 K N -0.330 120.128 120.400 0.096 0.000 2.025 118 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 118 K C 2.396 179.073 176.600 0.128 0.000 1.049 118 K CA 1.260 57.604 56.287 0.095 0.000 0.933 118 K CB -0.415 32.116 32.500 0.051 0.000 0.714 118 K HN 0.036 nan 8.250 nan 0.000 0.438 119 S N 0.676 116.454 115.700 0.129 0.000 2.387 119 S HA -0.193 4.277 4.470 -0.000 0.000 0.230 119 S C 1.756 176.564 174.600 0.347 0.000 1.035 119 S CA 1.087 59.411 58.200 0.206 0.000 1.014 119 S CB -0.344 63.000 63.200 0.241 0.000 0.836 119 S HN 0.327 nan 8.310 nan 0.000 0.466 120 F N 1.796 121.876 119.950 0.217 0.000 2.171 120 F HA 0.019 4.546 4.527 -0.000 0.000 0.300 120 F C 1.797 177.724 175.800 0.210 0.000 1.090 120 F CA 1.176 59.360 58.000 0.307 0.000 1.293 120 F CB -0.533 38.633 39.000 0.277 0.000 1.013 120 F HN 0.205 nan 8.300 nan 0.000 0.486 121 L N -0.047 121.199 121.223 0.038 0.000 2.017 121 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 121 L C 2.401 179.230 176.870 -0.068 0.000 1.073 121 L CA 1.813 56.606 54.840 -0.078 0.000 0.745 121 L CB -0.629 41.441 42.059 0.017 0.000 0.894 121 L HN 0.132 nan 8.230 nan 0.000 0.432 122 E N 0.409 120.614 120.200 0.009 0.000 2.058 122 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 122 E C 0.191 176.785 176.600 -0.010 0.000 0.997 122 E CA 1.148 57.554 56.400 0.010 0.000 0.801 122 E CB -0.043 29.681 29.700 0.041 0.000 0.746 122 E HN 0.556 nan 8.360 nan 0.000 0.450 123 N N -1.519 117.187 118.700 0.011 0.000 2.928 123 N HA -0.017 4.723 4.740 -0.000 0.000 0.247 123 N C -0.631 174.937 175.510 0.097 0.000 1.141 123 N CA -0.335 52.713 53.050 -0.004 0.000 0.977 123 N CB 0.888 39.377 38.487 0.003 0.000 1.663 123 N HN -0.129 nan 8.380 nan 0.000 0.509 124 Q N 0.264 120.090 119.800 0.044 0.000 2.392 124 Q HA 0.184 4.524 4.340 -0.000 0.000 0.203 124 Q C -0.084 176.106 176.000 0.317 0.000 0.917 124 Q CA 0.580 56.559 55.803 0.294 0.000 0.939 124 Q CB 0.621 29.438 28.738 0.132 0.000 1.063 124 Q HN 0.447 nan 8.270 nan 0.000 0.516 125 K N 1.906 122.373 120.400 0.111 0.000 3.205 125 K HA 0.228 4.548 4.320 -0.000 0.000 0.202 125 K C -2.488 174.064 176.600 -0.080 0.000 1.160 125 K CA -1.441 54.866 56.287 0.033 0.000 0.995 125 K CB 0.899 33.418 32.500 0.030 0.000 1.041 125 K HN 0.087 nan 8.250 nan 0.000 0.507 126 P HA -0.078 nan 4.420 nan 0.000 0.267 126 P C 0.160 177.340 177.300 -0.201 0.000 1.201 126 P CA 0.284 63.210 63.100 -0.289 0.000 0.775 126 P CB 0.726 32.051 31.700 -0.624 0.000 0.854 127 T N -1.381 113.094 114.554 -0.132 0.000 2.810 127 T HA 0.172 4.521 4.350 -0.000 0.000 0.277 127 T C 1.510 176.160 174.700 -0.083 0.000 0.973 127 T CA -0.377 61.672 62.100 -0.085 0.000 0.949 127 T CB -0.148 68.688 68.868 -0.054 0.000 1.075 127 T HN 0.277 nan 8.240 nan 0.000 0.537 128 S N 1.244 116.914 115.700 -0.049 0.000 2.353 128 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 128 S C 2.167 176.746 174.600 -0.035 0.000 1.035 128 S CA 1.505 59.684 58.200 -0.035 0.000 1.025 128 S CB -0.495 62.694 63.200 -0.019 0.000 0.902 128 S HN 0.898 nan 8.310 nan 0.000 0.440 129 E N 1.881 122.062 120.200 -0.032 0.000 2.106 129 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 129 E C 1.637 178.215 176.600 -0.036 0.000 0.984 129 E CA 0.951 57.335 56.400 -0.027 0.000 0.806 129 E CB -0.603 29.084 29.700 -0.022 0.000 0.750 129 E HN 0.635 nan 8.360 nan 0.000 0.458 130 E N 0.970 121.137 120.200 -0.055 0.000 2.077 130 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 130 E C 2.387 178.940 176.600 -0.080 0.000 0.989 130 E CA 1.009 57.368 56.400 -0.069 0.000 0.800 130 E CB -0.245 29.396 29.700 -0.098 0.000 0.746 130 E HN 0.256 nan 8.360 nan 0.000 0.452 131 I N 1.152 121.661 120.570 -0.102 0.000 2.163 131 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 131 I C 2.435 178.541 176.117 -0.020 0.000 1.085 131 I CA 1.271 62.524 61.300 -0.078 0.000 1.347 131 I CB -0.393 37.569 38.000 -0.063 0.000 1.044 131 I HN 0.111 nan 8.210 nan 0.000 0.408 132 T N 0.617 115.159 114.554 -0.019 0.000 2.720 132 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 132 T C 1.970 176.666 174.700 -0.007 0.000 1.037 132 T CA 1.214 63.311 62.100 -0.006 0.000 1.144 132 T CB -0.127 68.736 68.868 -0.008 0.000 0.864 132 T HN 0.168 nan 8.240 nan 0.000 0.444 133 M N 0.601 120.193 119.600 -0.014 0.000 2.059 133 M HA -0.007 4.473 4.480 -0.000 0.000 0.259 133 M C 2.394 178.691 176.300 -0.005 0.000 1.072 133 M CA 1.568 56.861 55.300 -0.011 0.000 1.117 133 M CB -1.003 31.588 32.600 -0.016 0.000 1.320 133 M HN 0.267 nan 8.290 nan 0.000 0.408 134 I N 0.103 120.671 120.570 -0.002 0.000 2.118 134 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 134 I C 2.578 178.699 176.117 0.006 0.000 1.070 134 I CA 1.571 62.879 61.300 0.014 0.000 1.327 134 I CB -0.768 37.267 38.000 0.059 0.000 1.034 134 I HN 0.270 nan 8.210 nan 0.000 0.405 135 A N 0.228 123.055 122.820 0.012 0.000 1.883 135 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 135 A C 2.190 179.771 177.584 -0.005 0.000 1.186 135 A CA 2.247 54.286 52.037 0.004 0.000 0.624 135 A CB -0.839 18.170 19.000 0.015 0.000 0.822 135 A HN 0.552 nan 8.150 nan 0.000 0.444 136 D N -0.857 119.541 120.400 -0.003 0.000 2.144 136 D HA -0.229 4.411 4.640 -0.000 0.000 0.199 136 D C 2.057 178.352 176.300 -0.008 0.000 0.984 136 D CA 1.678 55.675 54.000 -0.005 0.000 0.834 136 D CB -0.156 40.641 40.800 -0.004 0.000 0.955 136 D HN 0.713 nan 8.370 nan 0.000 0.465 137 Q N -0.001 119.793 119.800 -0.009 0.000 2.119 137 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 137 Q C 2.150 178.140 176.000 -0.017 0.000 0.972 137 Q CA 0.818 56.614 55.803 -0.011 0.000 0.847 137 Q CB 0.024 28.757 28.738 -0.009 0.000 0.903 137 Q HN 0.332 nan 8.270 nan 0.000 0.433 138 L N 0.850 122.058 121.223 -0.025 0.000 2.592 138 L HA 0.119 4.459 4.340 -0.000 0.000 0.227 138 L C 0.234 177.087 176.870 -0.030 0.000 1.127 138 L CA -0.152 54.666 54.840 -0.036 0.000 0.884 138 L CB -0.353 41.670 42.059 -0.061 0.000 1.065 138 L HN 0.347 nan 8.230 nan 0.000 0.457 139 N N 1.231 119.919 118.700 -0.020 0.000 2.714 139 N HA -0.197 4.543 4.740 -0.000 0.000 0.253 139 N C -0.549 174.952 175.510 -0.016 0.000 1.024 139 N CA 0.771 53.812 53.050 -0.015 0.000 0.726 139 N CB -0.341 38.138 38.487 -0.013 0.000 0.908 139 N HN 0.178 nan 8.380 nan 0.000 0.542 140 M N 0.125 119.716 119.600 -0.016 0.000 2.690 140 M HA 0.338 4.818 4.480 -0.000 0.000 0.302 140 M C -0.053 176.246 176.300 -0.001 0.000 1.234 140 M CA -0.724 54.568 55.300 -0.014 0.000 0.853 140 M CB 1.636 34.218 32.600 -0.030 0.000 1.748 140 M HN 0.011 nan 8.290 nan 0.000 0.469 141 E N 1.046 121.250 120.200 0.007 0.000 2.290 141 E HA 0.184 4.534 4.350 -0.000 0.000 0.277 141 E C 0.509 177.125 176.600 0.027 0.000 1.035 141 E CA 0.025 56.435 56.400 0.016 0.000 0.873 141 E CB 0.575 30.286 29.700 0.018 0.000 1.029 141 E HN 0.387 nan 8.360 nan 0.000 0.419 142 K N 2.057 122.472 120.400 0.026 0.000 1.998 142 K HA -0.333 3.987 4.320 -0.000 0.000 0.228 142 K C 1.662 178.295 176.600 0.055 0.000 1.053 142 K CA 2.037 58.344 56.287 0.034 0.000 0.988 142 K CB -0.124 32.392 32.500 0.025 0.000 0.735 142 K HN 0.397 nan 8.250 nan 0.000 0.448 143 E N 0.577 120.807 120.200 0.049 0.000 2.136 143 E HA -0.195 4.155 4.350 -0.000 0.000 0.202 143 E C 1.849 178.499 176.600 0.083 0.000 1.019 143 E CA 1.327 57.763 56.400 0.060 0.000 0.819 143 E CB -0.240 29.486 29.700 0.043 0.000 0.739 143 E HN 0.166 nan 8.360 nan 0.000 0.458 144 V N 0.427 120.387 119.914 0.076 0.000 2.343 144 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 144 V C 2.210 178.395 176.094 0.152 0.000 1.051 144 V CA 1.452 63.810 62.300 0.096 0.000 1.036 144 V CB -0.400 31.462 31.823 0.066 0.000 0.654 144 V HN 0.288 nan 8.190 nan 0.000 0.451 145 I N 0.144 120.794 120.570 0.134 0.000 2.252 145 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 145 I C 2.584 178.913 176.117 0.354 0.000 1.102 145 I CA 1.603 63.024 61.300 0.201 0.000 1.385 145 I CB -1.261 36.829 38.000 0.149 0.000 1.064 145 I HN 0.364 nan 8.210 nan 0.000 0.414 146 R N 1.051 121.692 120.500 0.236 0.000 2.083 146 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 146 R C 2.241 178.703 176.300 0.270 0.000 1.137 146 R CA 1.767 58.007 56.100 0.233 0.000 0.951 146 R CB -0.314 30.061 30.300 0.125 0.000 0.851 146 R HN 0.151 nan 8.270 nan 0.000 0.434 147 V N -0.017 120.020 119.914 0.204 0.000 2.594 147 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 147 V C 1.846 178.042 176.094 0.171 0.000 1.069 147 V CA 1.840 64.233 62.300 0.155 0.000 1.082 147 V CB -0.591 31.294 31.823 0.104 0.000 0.680 147 V HN 0.548 nan 8.190 nan 0.000 0.469 148 W N -0.237 121.074 121.300 0.019 0.000 2.418 148 W HA -0.148 4.512 4.660 -0.000 0.000 0.292 148 W C 2.069 178.484 176.519 -0.174 0.000 1.213 148 W CA 1.114 58.400 57.345 -0.097 0.000 1.283 148 W CB -0.222 29.152 29.460 -0.143 0.000 1.119 148 W HN 0.244 nan 8.180 nan 0.000 0.542 149 F N -0.091 120.126 119.950 0.445 0.000 2.234 149 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 149 F C 2.868 178.677 175.800 0.014 0.000 1.087 149 F CA 1.833 60.009 58.000 0.294 0.000 1.340 149 F CB -0.995 38.203 39.000 0.330 0.000 1.031 149 F HN -0.171 nan 8.300 nan 0.000 0.500 150 S N -0.015 115.786 115.700 0.168 0.000 2.357 150 S HA -0.152 4.318 4.470 -0.000 0.000 0.221 150 S C 2.080 176.628 174.600 -0.085 0.000 1.031 150 S CA 1.396 59.632 58.200 0.060 0.000 0.982 150 S CB -0.285 62.953 63.200 0.064 0.000 0.853 150 S HN 0.297 nan 8.310 nan 0.000 0.458 151 N N 1.312 119.902 118.700 -0.182 0.000 2.142 151 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 151 N C 1.840 177.070 175.510 -0.467 0.000 1.023 151 N CA 0.871 53.749 53.050 -0.285 0.000 0.852 151 N CB -0.560 37.748 38.487 -0.298 0.000 0.998 151 N HN 0.257 nan 8.380 nan 0.000 0.424 152 R N 1.659 121.667 120.500 -0.820 0.000 2.189 152 R HA 0.095 4.435 4.340 -0.000 0.000 0.223 152 R C 1.902 177.806 176.300 -0.659 0.000 1.092 152 R CA 0.983 56.427 56.100 -1.092 0.000 0.989 152 R CB -0.362 28.637 30.300 -2.170 0.000 0.876 152 R HN 0.124 nan 8.270 nan 0.000 0.457 153 R N -0.610 119.696 120.500 -0.323 0.000 2.148 153 R HA -0.043 4.296 4.340 -0.000 0.000 0.223 153 R C 1.880 178.166 176.300 -0.023 0.000 1.088 153 R CA 1.253 57.361 56.100 0.014 0.000 0.985 153 R CB 0.010 30.385 30.300 0.124 0.000 0.880 153 R HN 0.179 nan 8.270 nan 0.000 0.451 154 Q N 0.435 120.172 119.800 -0.106 0.000 1.994 154 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 154 Q C 1.695 177.644 176.000 -0.085 0.000 0.976 154 Q CA 1.694 57.450 55.803 -0.079 0.000 0.828 154 Q CB -0.042 28.637 28.738 -0.098 0.000 0.894 154 Q HN 0.069 nan 8.270 nan 0.000 0.432 155 K N 0.073 120.381 120.400 -0.152 0.000 2.286 155 K HA -0.276 4.044 4.320 -0.000 0.000 0.203 155 K C 1.668 178.227 176.600 -0.067 0.000 1.045 155 K CA 1.566 57.773 56.287 -0.134 0.000 0.935 155 K CB 0.033 32.402 32.500 -0.217 0.000 0.737 155 K HN 0.105 nan 8.250 nan 0.000 0.460 156 E N 0.869 121.051 120.200 -0.029 0.000 2.016 156 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 156 E C 1.504 178.129 176.600 0.042 0.000 0.985 156 E CA 2.162 58.600 56.400 0.064 0.000 0.802 156 E CB -0.193 29.623 29.700 0.194 0.000 0.762 156 E HN 0.222 nan 8.360 nan 0.000 0.448 157 K N -0.152 120.267 120.400 0.032 0.000 2.914 157 K HA 0.220 4.540 4.320 -0.000 0.000 0.246 157 K C 1.430 178.034 176.600 0.006 0.000 0.949 157 K CA 1.196 57.495 56.287 0.021 0.000 1.136 157 K CB -1.086 31.427 32.500 0.021 0.000 0.976 157 K HN 0.336 nan 8.250 nan 0.000 0.473 158 R N -1.250 119.251 120.500 0.001 0.000 4.870 158 R HA 0.795 5.135 4.340 -0.000 0.000 0.117 158 R C 0.977 177.275 176.300 -0.003 0.000 0.874 158 R CA 1.832 57.928 56.100 -0.006 0.000 0.913 158 R CB -0.424 29.864 30.300 -0.019 0.000 1.441 158 R HN 1.503 nan 8.270 nan 0.000 0.411 159 I N 0.000 120.566 120.570 -0.006 0.000 2.984 159 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 159 I CA 0.000 nan 61.300 nan 0.000 1.566 159 I CB 0.000 nan 38.000 nan 0.000 1.214 159 I HN 0.000 nan 8.210 nan 0.000 0.494