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 2av0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKLAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.209 58.200 0.014 0.000 1.107 2 S CB 0.000 63.228 63.200 0.046 0.000 0.593 3 V N 0.749 120.666 119.914 0.005 0.000 2.358 3 V HA -0.090 4.032 4.120 0.003 0.000 0.246 3 V C 2.069 178.162 176.094 -0.001 0.000 1.047 3 V CA 2.331 64.617 62.300 -0.024 0.000 1.035 3 V CB -1.270 30.531 31.823 -0.036 0.000 0.658 3 V HN 0.813 nan 8.190 nan 0.000 0.452 4 Y N 1.629 121.884 120.300 -0.074 0.000 2.165 4 Y HA -0.256 4.296 4.550 0.004 0.000 0.286 4 Y C 2.410 178.270 175.900 -0.066 0.000 1.155 4 Y CA 1.957 60.015 58.100 -0.070 0.000 1.164 4 Y CB -0.411 38.016 38.460 -0.055 0.000 0.978 4 Y HN 0.340 nan 8.280 nan 0.000 0.513 5 D N -0.013 120.370 120.400 -0.028 0.000 2.123 5 D HA -0.204 4.438 4.640 0.003 0.000 0.196 5 D C 2.294 178.504 176.300 -0.150 0.000 0.992 5 D CA 1.541 55.479 54.000 -0.103 0.000 0.833 5 D CB -0.610 40.176 40.800 -0.022 0.000 0.954 5 D HN 0.481 nan 8.370 nan 0.000 0.455 6 A N 1.152 123.902 122.820 -0.117 0.000 1.902 6 A HA -0.046 4.276 4.320 0.003 0.000 0.217 6 A C 2.330 179.813 177.584 -0.168 0.000 1.181 6 A CA 2.232 54.195 52.037 -0.123 0.000 0.623 6 A CB -0.592 18.347 19.000 -0.102 0.000 0.818 6 A HN 0.253 nan 8.150 nan 0.000 0.443 7 A N -0.296 122.399 122.820 -0.210 0.000 1.897 7 A HA 0.350 4.672 4.320 0.003 0.000 0.215 7 A C 1.984 179.398 177.584 -0.285 0.000 1.181 7 A CA 1.353 53.245 52.037 -0.242 0.000 0.620 7 A CB -0.777 18.080 19.000 -0.239 0.000 0.821 7 A HN 1.133 nan 8.150 nan 0.000 0.443 8 A N -0.359 122.222 122.820 -0.399 0.000 2.728 8 A HA 0.363 4.685 4.320 0.003 0.000 0.258 8 A C 1.085 178.527 177.584 -0.238 0.000 1.454 8 A CA 0.844 52.642 52.037 -0.397 0.000 1.146 8 A CB -0.613 18.005 19.000 -0.638 0.000 0.985 8 A HN 0.674 nan 8.150 nan 0.000 0.603 9 Q N -1.195 118.493 119.800 -0.188 0.000 2.167 9 Q HA 0.264 4.606 4.340 0.003 0.000 0.251 9 Q C -0.181 175.746 176.000 -0.122 0.000 0.768 9 Q CA -0.005 55.717 55.803 -0.134 0.000 0.944 9 Q CB -0.490 28.179 28.738 -0.116 0.000 1.179 9 Q HN 0.369 nan 8.270 nan 0.000 0.478 10 L N 3.998 125.136 121.223 -0.140 0.000 2.597 10 L HA 0.218 4.560 4.340 0.003 0.000 0.271 10 L C 0.347 177.148 176.870 -0.115 0.000 1.157 10 L CA 0.261 55.020 54.840 -0.133 0.000 0.928 10 L CB 0.059 42.024 42.059 -0.157 0.000 1.216 10 L HN 0.330 nan 8.230 nan 0.000 0.481 11 T N -0.134 114.361 114.554 -0.098 0.000 2.816 11 T HA 0.382 4.734 4.350 0.003 0.000 0.282 11 T C 1.319 175.973 174.700 -0.076 0.000 0.993 11 T CA -0.223 61.828 62.100 -0.081 0.000 0.994 11 T CB 1.599 70.426 68.868 -0.068 0.000 1.025 11 T HN 0.556 nan 8.240 nan 0.000 0.529 12 A N 1.076 123.860 122.820 -0.060 0.000 1.908 12 A HA -0.146 4.176 4.320 0.003 0.000 0.218 12 A C 2.145 179.699 177.584 -0.049 0.000 1.181 12 A CA 1.944 53.951 52.037 -0.050 0.000 0.627 12 A CB -1.145 17.833 19.000 -0.036 0.000 0.818 12 A HN 1.020 nan 8.150 nan 0.000 0.445 13 D N -0.269 120.100 120.400 -0.051 0.000 2.144 13 D HA -0.108 4.534 4.640 0.003 0.000 0.200 13 D C 1.834 178.090 176.300 -0.073 0.000 0.978 13 D CA 1.613 55.582 54.000 -0.052 0.000 0.833 13 D CB -0.576 40.193 40.800 -0.053 0.000 0.961 13 D HN 0.266 nan 8.370 nan 0.000 0.470 14 V N 1.332 121.192 119.914 -0.089 0.000 2.358 14 V HA -0.221 3.901 4.120 0.003 0.000 0.246 14 V C 2.591 178.607 176.094 -0.130 0.000 1.047 14 V CA 1.718 63.948 62.300 -0.117 0.000 1.035 14 V CB -0.498 31.250 31.823 -0.124 0.000 0.658 14 V HN 0.160 nan 8.190 nan 0.000 0.452 15 K N 0.206 120.538 120.400 -0.113 0.000 2.097 15 K HA -0.234 4.088 4.320 0.003 0.000 0.206 15 K C 2.219 178.778 176.600 -0.068 0.000 1.049 15 K CA 1.499 57.719 56.287 -0.113 0.000 0.933 15 K CB -0.208 32.237 32.500 -0.091 0.000 0.717 15 K HN 0.236 nan 8.250 nan 0.000 0.442 16 K N 1.790 122.168 120.400 -0.037 0.000 2.026 16 K HA -0.162 4.160 4.320 0.003 0.000 0.208 16 K C 1.441 178.075 176.600 0.057 0.000 1.048 16 K CA 1.864 58.158 56.287 0.012 0.000 0.929 16 K CB -0.232 32.277 32.500 0.015 0.000 0.713 16 K HN 0.025 nan 8.250 nan 0.000 0.439 17 D N 0.232 120.649 120.400 0.027 0.000 2.144 17 D HA -0.119 4.523 4.640 0.003 0.000 0.200 17 D C 1.968 178.369 176.300 0.168 0.000 0.978 17 D CA 1.049 55.122 54.000 0.122 0.000 0.833 17 D CB -0.062 40.664 40.800 -0.124 0.000 0.961 17 D HN 0.219 nan 8.370 nan 0.000 0.470 18 L N 0.438 121.631 121.223 -0.050 0.000 2.017 18 L HA -0.126 4.216 4.340 0.003 0.000 0.208 18 L C 2.655 179.543 176.870 0.030 0.000 1.073 18 L CA 1.132 55.850 54.840 -0.203 0.000 0.745 18 L CB -0.218 41.558 42.059 -0.472 0.000 0.894 18 L HN -0.067 nan 8.230 nan 0.000 0.432 19 R N -0.194 120.331 120.500 0.041 0.000 2.075 19 R HA -0.146 4.196 4.340 0.003 0.000 0.232 19 R C 1.921 178.321 176.300 0.166 0.000 1.126 19 R CA 1.473 57.647 56.100 0.124 0.000 0.963 19 R CB -0.390 29.956 30.300 0.076 0.000 0.858 19 R HN 0.348 nan 8.270 nan 0.000 0.435 20 D N 0.196 120.687 120.400 0.151 0.000 2.117 20 D HA -0.123 4.519 4.640 0.003 0.000 0.197 20 D C 2.065 178.373 176.300 0.012 0.000 0.987 20 D CA 1.878 55.967 54.000 0.148 0.000 0.829 20 D CB -0.197 40.752 40.800 0.248 0.000 0.961 20 D HN 0.217 nan 8.370 nan 0.000 0.460 21 S N -0.577 115.038 115.700 -0.141 0.000 2.387 21 S HA -0.126 4.346 4.470 0.003 0.000 0.226 21 S C 2.028 176.510 174.600 -0.196 0.000 1.026 21 S CA 0.211 57.967 58.200 -0.741 0.000 0.972 21 S CB -0.881 61.910 63.200 -0.681 0.000 0.814 21 S HN 0.498 nan 8.310 nan 0.000 0.477 22 W N 2.803 124.103 121.300 -0.000 0.000 2.402 22 W HA -0.003 4.658 4.660 0.002 0.000 0.286 22 W C 1.570 178.089 176.519 -0.000 0.000 1.221 22 W CA 1.004 58.396 57.345 0.078 0.000 1.257 22 W CB -0.099 29.470 29.460 0.181 0.000 1.120 22 W HN 0.338 nan 8.180 nan 0.000 0.551 23 K N -0.057 120.344 120.400 0.002 0.000 2.152 23 K HA -0.188 4.134 4.320 0.003 0.000 0.206 23 K C 1.703 178.205 176.600 -0.165 0.000 1.048 23 K CA 1.642 57.882 56.287 -0.077 0.000 0.933 23 K CB -0.252 32.265 32.500 0.028 0.000 0.721 23 K HN 0.103 nan 8.250 nan 0.000 0.447 24 V N 1.541 121.374 119.914 -0.136 0.000 2.403 24 V HA -0.132 3.990 4.120 0.003 0.000 0.239 24 V C 2.139 178.094 176.094 -0.232 0.000 1.041 24 V CA 1.255 63.499 62.300 -0.095 0.000 1.051 24 V CB -0.349 31.564 31.823 0.151 0.000 0.704 24 V HN 0.312 nan 8.190 nan 0.000 0.472 25 I N -0.014 120.374 120.570 -0.304 0.000 2.493 25 I HA 0.034 4.206 4.170 0.003 0.000 0.254 25 I C 2.039 177.730 176.117 -0.710 0.000 1.160 25 I CA 1.834 62.902 61.300 -0.386 0.000 1.445 25 I CB -0.844 36.965 38.000 -0.319 0.000 1.086 25 I HN 0.254 nan 8.210 nan 0.000 0.433 26 G N 1.086 109.143 108.800 -1.239 0.000 2.920 26 G HA2 -0.082 3.880 3.960 0.003 0.000 0.208 26 G HA3 -0.082 3.880 3.960 0.003 0.000 0.208 26 G C 1.636 176.045 174.900 -0.818 0.000 1.159 26 G CA 0.594 44.638 45.100 -1.759 0.000 0.784 26 G HN 0.581 nan 8.290 nan 0.000 0.535 27 S N -0.692 114.690 115.700 -0.530 0.000 2.461 27 S HA 0.002 4.474 4.470 0.003 0.000 0.228 27 S C 0.726 175.193 174.600 -0.222 0.000 1.005 27 S CA 0.690 58.712 58.200 -0.297 0.000 0.942 27 S CB 0.287 63.365 63.200 -0.203 0.000 0.776 27 S HN 0.145 nan 8.310 nan 0.000 0.514 28 D N 0.807 121.061 120.400 -0.243 0.000 2.441 28 D HA 0.362 5.004 4.640 0.003 0.000 0.287 28 D C 0.575 176.765 176.300 -0.184 0.000 1.198 28 D CA -0.397 53.504 54.000 -0.165 0.000 0.894 28 D CB 0.663 41.386 40.800 -0.128 0.000 1.070 28 D HN 0.119 nan 8.370 nan 0.000 0.499 29 K N 1.062 121.351 120.400 -0.185 0.000 2.097 29 K HA -0.150 4.173 4.320 0.003 0.000 0.206 29 K C 1.750 178.297 176.600 -0.089 0.000 1.049 29 K CA 0.861 57.044 56.287 -0.173 0.000 0.933 29 K CB 0.381 32.759 32.500 -0.203 0.000 0.717 29 K HN 0.194 nan 8.250 nan 0.000 0.442 30 K N 0.624 120.994 120.400 -0.049 0.000 2.001 30 K HA -0.121 4.201 4.320 0.003 0.000 0.208 30 K C 2.218 178.795 176.600 -0.038 0.000 1.048 30 K CA 1.612 57.886 56.287 -0.021 0.000 0.932 30 K CB -0.301 32.198 32.500 -0.002 0.000 0.715 30 K HN 0.190 nan 8.250 nan 0.000 0.437 31 G N 0.953 109.721 108.800 -0.053 0.000 2.433 31 G HA2 -0.244 3.718 3.960 0.003 0.000 0.216 31 G HA3 -0.244 3.718 3.960 0.003 0.000 0.216 31 G C 1.325 176.182 174.900 -0.073 0.000 1.186 31 G CA 0.818 45.884 45.100 -0.056 0.000 0.779 31 G HN 0.304 nan 8.290 nan 0.000 0.543 32 N N 1.092 119.731 118.700 -0.101 0.000 2.270 32 N HA -0.049 4.693 4.740 0.003 0.000 0.181 32 N C 2.326 177.770 175.510 -0.109 0.000 1.016 32 N CA 1.093 54.071 53.050 -0.119 0.000 0.870 32 N CB -0.523 37.865 38.487 -0.166 0.000 0.979 32 N HN 0.321 nan 8.380 nan 0.000 0.431 33 G N 0.864 109.609 108.800 -0.092 0.000 2.404 33 G HA2 -0.153 3.809 3.960 0.003 0.000 0.215 33 G HA3 -0.153 3.809 3.960 0.003 0.000 0.215 33 G C 1.673 176.532 174.900 -0.068 0.000 1.174 33 G CA 0.546 45.601 45.100 -0.075 0.000 0.780 33 G HN 0.172 nan 8.290 nan 0.000 0.537 34 V N 1.497 121.383 119.914 -0.047 0.000 2.427 34 V HA -0.081 4.041 4.120 0.003 0.000 0.248 34 V C 3.282 179.340 176.094 -0.061 0.000 1.051 34 V CA 1.825 64.106 62.300 -0.032 0.000 1.048 34 V CB -0.627 31.191 31.823 -0.008 0.000 0.666 34 V HN 0.470 nan 8.190 nan 0.000 0.456 35 A N -0.308 122.469 122.820 -0.072 0.000 1.902 35 A HA -0.146 4.176 4.320 0.003 0.000 0.217 35 A C 2.229 179.743 177.584 -0.117 0.000 1.181 35 A CA 1.643 53.632 52.037 -0.081 0.000 0.623 35 A CB -0.472 18.480 19.000 -0.079 0.000 0.818 35 A HN 0.485 nan 8.150 nan 0.000 0.443 36 L N -1.084 120.057 121.223 -0.137 0.000 2.017 36 L HA -0.220 4.122 4.340 0.003 0.000 0.208 36 L C 2.872 179.590 176.870 -0.253 0.000 1.073 36 L CA 1.285 56.021 54.840 -0.174 0.000 0.745 36 L CB -0.410 41.551 42.059 -0.164 0.000 0.894 36 L HN 0.350 nan 8.230 nan 0.000 0.432 37 M N -0.582 118.848 119.600 -0.284 0.000 2.132 37 M HA -0.140 4.343 4.480 0.003 0.000 0.263 37 M C 2.588 178.490 176.300 -0.663 0.000 1.065 37 M CA 2.305 57.275 55.300 -0.551 0.000 1.122 37 M CB -1.586 30.792 32.600 -0.370 0.000 1.365 37 M HN 0.435 nan 8.290 nan 0.000 0.411 38 T N -2.539 111.867 114.554 -0.248 0.000 2.788 38 T HA -0.105 4.247 4.350 0.003 0.000 0.268 38 T C 1.776 176.422 174.700 -0.090 0.000 1.044 38 T CA 1.968 64.032 62.100 -0.060 0.000 1.139 38 T CB -0.905 67.966 68.868 0.006 0.000 0.867 38 T HN 0.284 nan 8.240 nan 0.000 0.454 39 T N 2.118 116.585 114.554 -0.144 0.000 2.821 39 T HA 0.088 4.441 4.350 0.003 0.000 0.267 39 T C 1.778 176.399 174.700 -0.131 0.000 1.046 39 T CA 1.060 63.097 62.100 -0.106 0.000 1.139 39 T CB -0.489 68.317 68.868 -0.103 0.000 0.871 39 T HN 0.252 nan 8.240 nan 0.000 0.454 40 L N 0.679 121.742 121.223 -0.268 0.000 2.046 40 L HA -0.007 4.335 4.340 0.003 0.000 0.208 40 L C 1.785 178.578 176.870 -0.128 0.000 1.077 40 L CA 1.825 56.505 54.840 -0.266 0.000 0.747 40 L CB -0.771 41.010 42.059 -0.464 0.000 0.896 40 L HN 0.137 nan 8.230 nan 0.000 0.432 41 F N -0.205 119.713 119.950 -0.053 0.000 2.325 41 F HA 0.045 4.573 4.527 0.002 0.000 0.299 41 F C 2.480 178.270 175.800 -0.017 0.000 1.090 41 F CA 0.631 58.610 58.000 -0.035 0.000 1.392 41 F CB -1.585 37.376 39.000 -0.065 0.000 1.053 41 F HN 0.197 nan 8.300 nan 0.000 0.521 42 A N -0.177 122.725 122.820 0.138 0.000 1.898 42 A HA -0.092 4.230 4.320 0.003 0.000 0.214 42 A C 1.837 179.455 177.584 0.056 0.000 1.183 42 A CA 1.715 53.800 52.037 0.079 0.000 0.622 42 A CB -0.537 18.489 19.000 0.042 0.000 0.824 42 A HN 0.214 nan 8.150 nan 0.000 0.444 43 D N -0.561 119.862 120.400 0.039 0.000 2.327 43 D HA 0.035 4.677 4.640 0.003 0.000 0.205 43 D C -0.292 176.037 176.300 0.048 0.000 0.989 43 D CA 0.612 54.631 54.000 0.031 0.000 0.873 43 D CB -0.132 40.674 40.800 0.010 0.000 0.955 43 D HN 0.428 nan 8.370 nan 0.000 0.515 44 N N 0.452 119.196 118.700 0.074 0.000 2.765 44 N HA 0.125 4.867 4.740 0.003 0.000 0.277 44 N C 0.394 175.990 175.510 0.145 0.000 1.750 44 N CA -0.071 53.038 53.050 0.099 0.000 0.827 44 N CB 1.197 39.745 38.487 0.102 0.000 1.200 44 N HN -0.203 nan 8.380 nan 0.000 0.494 45 Q N 0.534 120.400 119.800 0.110 0.000 2.297 45 Q HA -0.209 4.133 4.340 0.003 0.000 0.208 45 Q C 1.751 177.802 176.000 0.084 0.000 0.981 45 Q CA 1.055 56.919 55.803 0.101 0.000 0.876 45 Q CB 0.044 28.814 28.738 0.054 0.000 0.921 45 Q HN 0.574 nan 8.270 nan 0.000 0.446 46 E N 0.284 120.530 120.200 0.078 0.000 2.409 46 E HA -0.146 4.206 4.350 0.003 0.000 0.198 46 E C 1.230 177.856 176.600 0.043 0.000 1.024 46 E CA 1.598 58.022 56.400 0.039 0.000 0.861 46 E CB -0.263 29.461 29.700 0.040 0.000 0.788 46 E HN 0.470 nan 8.360 nan 0.000 0.521 47 T N -1.735 112.931 114.554 0.187 0.000 3.065 47 T HA 0.186 4.538 4.350 0.003 0.000 0.252 47 T C 2.065 177.016 174.700 0.418 0.000 1.099 47 T CA -0.012 62.306 62.100 0.364 0.000 1.063 47 T CB -0.419 68.781 68.868 0.554 0.000 0.948 47 T HN 0.100 nan 8.240 nan 0.000 0.506 48 I N 2.043 122.749 120.570 0.226 0.000 2.194 48 I HA -0.095 4.077 4.170 0.003 0.000 0.246 48 I C 2.964 179.109 176.117 0.046 0.000 1.093 48 I CA 1.508 62.833 61.300 0.042 0.000 1.355 48 I CB -0.821 37.100 38.000 -0.131 0.000 1.046 48 I HN 0.452 nan 8.210 nan 0.000 0.413 49 G N -0.021 108.746 108.800 -0.056 0.000 2.450 49 G HA2 -0.273 3.689 3.960 0.003 0.000 0.220 49 G HA3 -0.273 3.689 3.960 0.003 0.000 0.220 49 G C 1.380 176.230 174.900 -0.083 0.000 1.130 49 G CA 0.624 45.654 45.100 -0.118 0.000 0.760 49 G HN 0.310 nan 8.290 nan 0.000 0.557 50 Y N -0.392 119.893 120.300 -0.025 0.000 2.421 50 Y HA 0.116 4.667 4.550 0.002 0.000 0.292 50 Y C 1.365 177.033 175.900 -0.388 0.000 1.136 50 Y CA 0.051 58.013 58.100 -0.230 0.000 1.255 50 Y CB -0.278 37.955 38.460 -0.379 0.000 0.991 50 Y HN 0.207 nan 8.280 nan 0.000 0.552 51 F N -0.613 119.409 119.950 0.121 0.000 2.819 51 F HA 0.217 4.746 4.527 0.004 0.000 0.294 51 F C 1.521 177.292 175.800 -0.049 0.000 1.166 51 F CA -0.544 57.468 58.000 0.021 0.000 1.374 51 F CB 0.070 39.082 39.000 0.020 0.000 0.956 51 F HN -0.248 nan 8.300 nan 0.000 0.509 52 K N 0.535 120.973 120.400 0.063 0.000 2.211 52 K HA -0.156 4.166 4.320 0.003 0.000 0.204 52 K C 2.244 178.858 176.600 0.023 0.000 1.047 52 K CA 0.753 57.051 56.287 0.020 0.000 0.935 52 K CB -0.202 32.297 32.500 -0.002 0.000 0.728 52 K HN 0.338 nan 8.250 nan 0.000 0.452 53 R N 0.861 121.381 120.500 0.034 0.000 2.152 53 R HA -0.032 4.310 4.340 0.003 0.000 0.232 53 R C 1.891 178.215 176.300 0.040 0.000 1.117 53 R CA 0.732 56.851 56.100 0.032 0.000 0.981 53 R CB -0.058 30.262 30.300 0.034 0.000 0.870 53 R HN 0.123 nan 8.270 nan 0.000 0.451 54 L N -0.024 121.232 121.223 0.054 0.000 2.552 54 L HA 0.153 4.495 4.340 0.003 0.000 0.227 54 L C 1.350 178.229 176.870 0.014 0.000 1.146 54 L CA 0.400 55.266 54.840 0.043 0.000 0.858 54 L CB -0.480 41.608 42.059 0.049 0.000 0.969 54 L HN 0.507 nan 8.230 nan 0.000 0.451 55 G N 0.768 109.568 108.800 0.001 0.000 2.498 55 G HA2 -0.322 3.640 3.960 0.003 0.000 0.245 55 G HA3 -0.322 3.640 3.960 0.003 0.000 0.245 55 G C -0.329 174.544 174.900 -0.044 0.000 1.204 55 G CA -0.003 45.087 45.100 -0.016 0.000 0.933 55 G HN 0.271 nan 8.290 nan 0.000 0.574 56 D N 1.458 121.833 120.400 -0.041 0.000 2.383 56 D HA 0.334 4.976 4.640 0.003 0.000 0.245 56 D C 1.986 178.243 176.300 -0.071 0.000 1.263 56 D CA 0.498 54.462 54.000 -0.060 0.000 0.936 56 D CB 0.618 41.395 40.800 -0.039 0.000 1.053 56 D HN 1.130 nan 8.370 nan 0.000 0.507 57 V N 1.991 121.821 119.914 -0.140 0.000 3.241 57 V HA -0.122 4.000 4.120 0.003 0.000 0.269 57 V C 1.800 177.854 176.094 -0.067 0.000 1.151 57 V CA 1.440 63.653 62.300 -0.146 0.000 1.158 57 V CB -0.937 30.613 31.823 -0.454 0.000 0.764 57 V HN 0.487 nan 8.190 nan 0.000 0.508 58 S N -0.820 114.840 115.700 -0.067 0.000 2.561 58 S HA -0.063 4.409 4.470 0.003 0.000 0.225 58 S C 1.760 176.358 174.600 -0.003 0.000 0.977 58 S CA 0.534 58.721 58.200 -0.023 0.000 0.926 58 S CB -0.379 62.802 63.200 -0.031 0.000 0.769 58 S HN 0.614 nan 8.310 nan 0.000 0.533 59 Q N 1.123 120.919 119.800 -0.006 0.000 2.435 59 Q HA 0.194 4.536 4.340 0.003 0.000 0.207 59 Q C 1.727 177.736 176.000 0.015 0.000 0.956 59 Q CA 0.687 56.492 55.803 0.003 0.000 0.917 59 Q CB -0.741 27.998 28.738 0.001 0.000 0.997 59 Q HN 0.716 nan 8.270 nan 0.000 0.497 60 G N 1.455 110.272 108.800 0.028 0.000 2.611 60 G HA2 -0.451 3.511 3.960 0.003 0.000 0.301 60 G HA3 -0.451 3.511 3.960 0.003 0.000 0.301 60 G C 0.829 175.748 174.900 0.032 0.000 1.233 60 G CA 0.717 45.839 45.100 0.037 0.000 0.993 60 G HN 0.368 nan 8.290 nan 0.000 0.553 61 M N 1.230 120.843 119.600 0.023 0.000 2.195 61 M HA 0.125 4.607 4.480 0.003 0.000 0.260 61 M C 2.748 179.060 176.300 0.020 0.000 1.066 61 M CA 2.858 58.170 55.300 0.020 0.000 1.089 61 M CB -0.794 31.812 32.600 0.010 0.000 1.377 61 M HN 1.264 nan 8.290 nan 0.000 0.411 62 A N -0.383 122.447 122.820 0.017 0.000 2.067 62 A HA -0.072 4.250 4.320 0.003 0.000 0.219 62 A C 1.256 178.851 177.584 0.018 0.000 1.158 62 A CA 0.837 52.883 52.037 0.014 0.000 0.661 62 A CB -0.894 18.111 19.000 0.010 0.000 0.801 62 A HN 0.577 nan 8.150 nan 0.000 0.452 63 N N 0.985 119.699 118.700 0.023 0.000 2.399 63 N HA 0.007 4.749 4.740 0.003 0.000 0.259 63 N C -0.201 175.331 175.510 0.038 0.000 1.160 63 N CA -0.042 53.024 53.050 0.027 0.000 0.946 63 N CB 0.411 38.915 38.487 0.027 0.000 1.156 63 N HN 0.204 nan 8.380 nan 0.000 0.489 64 D N 3.406 123.827 120.400 0.034 0.000 2.123 64 D HA -0.166 4.476 4.640 0.003 0.000 0.196 64 D C 1.109 177.443 176.300 0.057 0.000 0.992 64 D CA 1.441 55.465 54.000 0.040 0.000 0.833 64 D CB 0.461 41.280 40.800 0.032 0.000 0.954 64 D HN 0.614 nan 8.370 nan 0.000 0.455 65 K N 0.073 120.508 120.400 0.058 0.000 2.097 65 K HA -0.105 4.217 4.320 0.003 0.000 0.205 65 K C 2.084 178.754 176.600 0.117 0.000 1.050 65 K CA 0.301 56.636 56.287 0.080 0.000 0.938 65 K CB -0.083 32.456 32.500 0.064 0.000 0.718 65 K HN 0.029 nan 8.250 nan 0.000 0.442 66 L N 1.450 122.733 121.223 0.100 0.000 2.056 66 L HA -0.096 4.246 4.340 0.003 0.000 0.207 66 L C 2.314 179.274 176.870 0.150 0.000 1.078 66 L CA 1.550 56.469 54.840 0.132 0.000 0.749 66 L CB -0.317 41.802 42.059 0.100 0.000 0.901 66 L HN -0.002 nan 8.230 nan 0.000 0.433 67 R N -0.776 119.784 120.500 0.101 0.000 2.073 67 R HA -0.110 4.232 4.340 0.003 0.000 0.234 67 R C 2.183 178.539 176.300 0.093 0.000 1.134 67 R CA 1.378 57.526 56.100 0.081 0.000 0.952 67 R CB -0.764 29.569 30.300 0.055 0.000 0.850 67 R HN 0.541 nan 8.270 nan 0.000 0.433 68 G N -0.783 108.078 108.800 0.102 0.000 2.422 68 G HA2 -0.343 3.619 3.960 0.003 0.000 0.218 68 G HA3 -0.343 3.619 3.960 0.003 0.000 0.218 68 G C 1.232 176.206 174.900 0.123 0.000 1.146 68 G CA 1.317 46.476 45.100 0.099 0.000 0.769 68 G HN 0.520 nan 8.290 nan 0.000 0.547 69 H N 0.884 120.001 119.070 0.078 0.000 2.326 69 H HA 0.005 4.563 4.556 0.003 0.000 0.301 69 H C 2.702 178.081 175.328 0.085 0.000 1.081 69 H CA 2.008 58.114 56.048 0.096 0.000 1.334 69 H CB -0.080 29.756 29.762 0.123 0.000 1.385 69 H HN 0.274 nan 8.280 nan 0.000 0.504 70 S N 0.006 115.732 115.700 0.042 0.000 2.368 70 S HA -0.106 4.366 4.470 0.003 0.000 0.225 70 S C 2.266 176.843 174.600 -0.038 0.000 1.030 70 S CA 1.373 59.553 58.200 -0.032 0.000 0.999 70 S CB -0.206 63.019 63.200 0.041 0.000 0.844 70 S HN 0.407 nan 8.310 nan 0.000 0.459 71 I N 1.387 121.974 120.570 0.029 0.000 2.252 71 I HA -0.165 4.007 4.170 0.003 0.000 0.245 71 I C 2.464 178.686 176.117 0.176 0.000 1.102 71 I CA 1.115 62.473 61.300 0.097 0.000 1.385 71 I CB -0.741 37.343 38.000 0.140 0.000 1.064 71 I HN 0.260 nan 8.210 nan 0.000 0.414 72 T N 1.349 115.964 114.554 0.102 0.000 2.788 72 T HA -0.188 4.165 4.350 0.003 0.000 0.268 72 T C 1.958 176.686 174.700 0.045 0.000 1.044 72 T CA 1.211 63.376 62.100 0.109 0.000 1.139 72 T CB -0.346 68.538 68.868 0.026 0.000 0.867 72 T HN 0.323 nan 8.240 nan 0.000 0.454 73 L N 0.451 121.610 121.223 -0.107 0.000 2.083 73 L HA -0.092 4.250 4.340 0.003 0.000 0.209 73 L C 2.211 179.048 176.870 -0.055 0.000 1.083 73 L CA 1.335 56.101 54.840 -0.122 0.000 0.752 73 L CB -0.330 41.599 42.059 -0.217 0.000 0.899 73 L HN 0.188 nan 8.230 nan 0.000 0.433 74 M N -1.457 118.131 119.600 -0.020 0.000 2.374 74 M HA -0.180 4.302 4.480 0.003 0.000 0.264 74 M C 1.985 178.246 176.300 -0.065 0.000 1.067 74 M CA 1.498 56.806 55.300 0.014 0.000 1.103 74 M CB -1.057 31.519 32.600 -0.040 0.000 1.402 74 M HN 0.308 nan 8.290 nan 0.000 0.444 75 Y N 0.071 120.394 120.300 0.038 0.000 2.475 75 Y HA 0.080 4.632 4.550 0.004 0.000 0.289 75 Y C 2.470 178.314 175.900 -0.094 0.000 1.121 75 Y CA 0.950 59.063 58.100 0.021 0.000 1.257 75 Y CB -0.577 37.891 38.460 0.014 0.000 1.026 75 Y HN 0.241 nan 8.280 nan 0.000 0.555 76 A N -0.171 122.602 122.820 -0.079 0.000 1.929 76 A HA -0.086 4.236 4.320 0.003 0.000 0.216 76 A C 2.108 179.280 177.584 -0.687 0.000 1.176 76 A CA 1.163 52.997 52.037 -0.339 0.000 0.628 76 A CB -0.830 17.982 19.000 -0.314 0.000 0.816 76 A HN 0.441 nan 8.150 nan 0.000 0.444 77 L N -1.011 119.914 121.223 -0.497 0.000 2.109 77 L HA -0.188 4.154 4.340 0.003 0.000 0.207 77 L C 2.804 179.277 176.870 -0.661 0.000 1.086 77 L CA 1.521 56.009 54.840 -0.585 0.000 0.760 77 L CB -0.446 41.329 42.059 -0.474 0.000 0.910 77 L HN 0.469 nan 8.230 nan 0.000 0.437 78 Q N 0.826 120.384 119.800 -0.403 0.000 2.061 78 Q HA -0.246 4.096 4.340 0.003 0.000 0.204 78 Q C 1.994 177.922 176.000 -0.119 0.000 0.984 78 Q CA 1.952 57.648 55.803 -0.178 0.000 0.846 78 Q CB -0.287 28.526 28.738 0.125 0.000 0.902 78 Q HN 0.324 nan 8.270 nan 0.000 0.421 79 N N -0.550 118.103 118.700 -0.079 0.000 2.043 79 N HA -0.165 4.577 4.740 0.003 0.000 0.193 79 N C 1.429 177.011 175.510 0.121 0.000 1.037 79 N CA 1.602 54.666 53.050 0.024 0.000 0.851 79 N CB -0.409 38.086 38.487 0.014 0.000 1.027 79 N HN 0.252 nan 8.380 nan 0.000 0.422 80 F N 1.302 121.175 119.950 -0.128 0.000 2.095 80 F HA -0.108 4.420 4.527 0.003 0.000 0.298 80 F C 2.379 178.051 175.800 -0.214 0.000 1.104 80 F CA 0.413 58.318 58.000 -0.158 0.000 1.232 80 F CB -1.020 37.876 39.000 -0.173 0.000 0.987 80 F HN 0.049 nan 8.300 nan 0.000 0.475 81 I N 0.226 120.723 120.570 -0.121 0.000 2.286 81 I HA -0.254 3.918 4.170 0.003 0.000 0.248 81 I C 1.884 177.947 176.117 -0.090 0.000 1.115 81 I CA 1.450 62.620 61.300 -0.217 0.000 1.392 81 I CB -1.240 36.489 38.000 -0.452 0.000 1.065 81 I HN 0.085 nan 8.210 nan 0.000 0.418 82 D N 0.398 120.776 120.400 -0.037 0.000 2.264 82 D HA -0.125 4.517 4.640 0.003 0.000 0.208 82 D C 1.868 178.174 176.300 0.010 0.000 0.966 82 D CA 0.762 54.769 54.000 0.012 0.000 0.864 82 D CB -0.018 40.809 40.800 0.045 0.000 0.933 82 D HN 0.372 nan 8.370 nan 0.000 0.499 83 Q N -0.130 119.674 119.800 0.008 0.000 2.280 83 Q HA 0.180 4.522 4.340 0.003 0.000 0.201 83 Q C 2.208 178.183 176.000 -0.041 0.000 0.890 83 Q CA -0.160 55.641 55.803 -0.002 0.000 0.947 83 Q CB 0.333 29.080 28.738 0.015 0.000 1.081 83 Q HN 0.363 nan 8.270 nan 0.000 0.502 84 L N 0.732 121.918 121.223 -0.062 0.000 2.081 84 L HA -0.222 4.121 4.340 0.003 0.000 0.212 84 L C 1.189 178.012 176.870 -0.077 0.000 1.080 84 L CA 1.313 56.097 54.840 -0.092 0.000 0.754 84 L CB -0.241 41.753 42.059 -0.108 0.000 0.893 84 L HN 0.133 nan 8.230 nan 0.000 0.433 85 D N -0.609 119.761 120.400 -0.050 0.000 2.363 85 D HA -0.041 4.602 4.640 0.003 0.000 0.226 85 D C 0.551 176.832 176.300 -0.031 0.000 1.020 85 D CA 0.556 54.532 54.000 -0.040 0.000 0.892 85 D CB -0.079 40.707 40.800 -0.024 0.000 0.900 85 D HN 0.170 nan 8.370 nan 0.000 0.531 86 N N 0.378 119.061 118.700 -0.028 0.000 2.664 86 N HA 0.142 4.884 4.740 0.003 0.000 0.257 86 N C -2.204 173.301 175.510 -0.010 0.000 1.108 86 N CA -1.771 51.274 53.050 -0.008 0.000 0.822 86 N CB 1.972 40.462 38.487 0.006 0.000 1.199 86 N HN -0.284 nan 8.380 nan 0.000 0.529 87 P HA -0.119 nan 4.420 nan 0.000 0.217 87 P C 0.675 178.031 177.300 0.093 0.000 1.151 87 P CA 1.128 64.210 63.100 -0.030 0.000 0.849 87 P CB 0.492 32.101 31.700 -0.152 0.000 0.787 88 D N -0.806 119.684 120.400 0.149 0.000 2.117 88 D HA -0.146 4.496 4.640 0.003 0.000 0.197 88 D C 1.415 177.743 176.300 0.048 0.000 0.987 88 D CA 1.176 55.245 54.000 0.116 0.000 0.829 88 D CB -0.480 40.360 40.800 0.067 0.000 0.961 88 D HN 0.205 nan 8.370 nan 0.000 0.460 89 D N 0.370 120.788 120.400 0.029 0.000 2.123 89 D HA -0.085 4.557 4.640 0.003 0.000 0.200 89 D C 2.211 178.512 176.300 0.001 0.000 0.976 89 D CA 0.130 54.140 54.000 0.017 0.000 0.831 89 D CB -0.274 40.537 40.800 0.018 0.000 0.974 89 D HN 0.115 nan 8.370 nan 0.000 0.469 90 L N 0.852 122.059 121.223 -0.028 0.000 2.046 90 L HA -0.143 4.199 4.340 0.003 0.000 0.208 90 L C 2.205 179.001 176.870 -0.123 0.000 1.077 90 L CA 1.321 56.104 54.840 -0.096 0.000 0.747 90 L CB -0.483 41.489 42.059 -0.147 0.000 0.896 90 L HN -0.146 nan 8.230 nan 0.000 0.432 91 V N -0.211 119.666 119.914 -0.061 0.000 2.287 91 V HA -0.369 3.754 4.120 0.003 0.000 0.248 91 V C 2.870 178.941 176.094 -0.038 0.000 1.053 91 V CA 1.818 64.090 62.300 -0.047 0.000 1.027 91 V CB -1.007 30.844 31.823 0.046 0.000 0.646 91 V HN 0.869 nan 8.190 nan 0.000 0.447 92 C N 0.477 119.772 119.300 -0.009 0.000 2.432 92 C HA -0.018 4.444 4.460 0.003 0.000 0.280 92 C C 2.589 177.595 174.990 0.025 0.000 1.353 92 C CA 0.676 59.697 59.018 0.005 0.000 1.766 92 C CB -1.535 26.212 27.740 0.011 0.000 1.924 92 C HN 0.498 nan 8.230 nan 0.000 0.509 93 V N -0.174 119.764 119.914 0.040 0.000 2.788 93 V HA 0.037 4.159 4.120 0.003 0.000 0.251 93 V C 2.362 178.556 176.094 0.166 0.000 1.068 93 V CA 1.703 64.080 62.300 0.129 0.000 1.090 93 V CB -1.207 30.743 31.823 0.211 0.000 0.710 93 V HN 0.401 nan 8.190 nan 0.000 0.467 94 V N 0.991 120.882 119.914 -0.038 0.000 2.358 94 V HA -0.175 3.947 4.120 0.003 0.000 0.246 94 V C 2.799 178.875 176.094 -0.031 0.000 1.047 94 V CA 2.404 64.613 62.300 -0.152 0.000 1.035 94 V CB -0.639 30.953 31.823 -0.386 0.000 0.658 94 V HN 0.601 nan 8.190 nan 0.000 0.452 95 E N -0.182 120.000 120.200 -0.031 0.000 2.153 95 E HA -0.231 4.122 4.350 0.003 0.000 0.194 95 E C 2.269 178.884 176.600 0.025 0.000 0.988 95 E CA 0.853 57.243 56.400 -0.016 0.000 0.811 95 E CB -0.153 29.536 29.700 -0.018 0.000 0.746 95 E HN 0.346 nan 8.360 nan 0.000 0.466 96 K N 1.549 121.983 120.400 0.056 0.000 2.026 96 K HA -0.143 4.179 4.320 0.003 0.000 0.208 96 K C 2.183 178.849 176.600 0.109 0.000 1.048 96 K CA 0.851 57.182 56.287 0.074 0.000 0.929 96 K CB -0.356 32.194 32.500 0.083 0.000 0.713 96 K HN 0.189 nan 8.250 nan 0.000 0.439 97 L N 0.698 122.022 121.223 0.169 0.000 2.141 97 L HA -0.094 4.248 4.340 0.003 0.000 0.209 97 L C 2.312 179.330 176.870 0.248 0.000 1.094 97 L CA 1.540 56.527 54.840 0.245 0.000 0.763 97 L CB -0.336 41.937 42.059 0.356 0.000 0.908 97 L HN 0.186 nan 8.230 nan 0.000 0.437 98 A N -0.797 122.081 122.820 0.097 0.000 1.902 98 A HA -0.161 4.161 4.320 0.003 0.000 0.217 98 A C 2.202 179.827 177.584 0.068 0.000 1.181 98 A CA 1.886 53.929 52.037 0.010 0.000 0.623 98 A CB -0.984 17.968 19.000 -0.080 0.000 0.818 98 A HN 0.300 nan 8.150 nan 0.000 0.443 99 V N 0.847 120.795 119.914 0.057 0.000 2.407 99 V HA -0.312 3.810 4.120 0.003 0.000 0.248 99 V C 2.080 178.198 176.094 0.040 0.000 1.055 99 V CA 2.256 64.579 62.300 0.038 0.000 1.049 99 V CB -1.165 30.675 31.823 0.027 0.000 0.662 99 V HN 0.655 nan 8.190 nan 0.000 0.455 100 N N -0.915 117.820 118.700 0.059 0.000 2.289 100 N HA -0.171 4.571 4.740 0.003 0.000 0.184 100 N C 1.664 177.091 175.510 -0.139 0.000 1.016 100 N CA 1.151 54.186 53.050 -0.025 0.000 0.872 100 N CB -0.101 38.373 38.487 -0.021 0.000 0.973 100 N HN 0.625 nan 8.380 nan 0.000 0.433 101 H N -0.205 118.881 119.070 0.027 0.000 2.516 101 H HA 0.213 4.771 4.556 0.003 0.000 0.284 101 H C 1.818 177.131 175.328 -0.025 0.000 0.999 101 H CA 0.293 56.352 56.048 0.019 0.000 1.303 101 H CB 0.291 30.101 29.762 0.081 0.000 1.452 101 H HN 0.102 nan 8.280 nan 0.000 0.530 102 I N 0.662 121.275 120.570 0.072 0.000 2.286 102 I HA -0.244 3.928 4.170 0.003 0.000 0.248 102 I C 2.261 178.378 176.117 0.000 0.000 1.115 102 I CA 1.715 63.029 61.300 0.023 0.000 1.392 102 I CB -0.281 37.725 38.000 0.011 0.000 1.065 102 I HN 0.415 nan 8.210 nan 0.000 0.418 103 T N -1.564 112.984 114.554 -0.010 0.000 2.929 103 T HA -0.155 4.197 4.350 0.003 0.000 0.271 103 T C 1.786 176.465 174.700 -0.036 0.000 1.085 103 T CA 0.925 63.012 62.100 -0.021 0.000 1.125 103 T CB -0.256 68.597 68.868 -0.024 0.000 0.874 103 T HN 0.152 nan 8.240 nan 0.000 0.494 104 R N 0.609 121.071 120.500 -0.064 0.000 2.359 104 R HA 0.298 4.640 4.340 0.003 0.000 0.231 104 R C 0.228 176.466 176.300 -0.104 0.000 0.913 104 R CA -0.132 55.908 56.100 -0.100 0.000 1.075 104 R CB 0.025 30.212 30.300 -0.187 0.000 1.087 104 R HN 0.132 nan 8.270 nan 0.000 0.515 105 K N 0.075 120.444 120.400 -0.051 0.000 3.192 105 K HA -0.164 4.158 4.320 0.003 0.000 0.278 105 K C -0.642 175.920 176.600 -0.064 0.000 1.164 105 K CA 0.587 56.858 56.287 -0.027 0.000 0.816 105 K CB -1.667 30.845 32.500 0.021 0.000 1.256 105 K HN 0.147 nan 8.250 nan 0.000 0.497 106 I N 1.841 122.367 120.570 -0.072 0.000 2.312 106 I HA 0.055 4.227 4.170 0.003 0.000 0.291 106 I C 1.513 177.654 176.117 0.039 0.000 1.031 106 I CA -0.234 61.036 61.300 -0.050 0.000 1.293 106 I CB 0.839 38.870 38.000 0.053 0.000 1.403 106 I HN 0.184 nan 8.210 nan 0.000 0.484 107 S N 5.056 120.787 115.700 0.051 0.000 2.624 107 S HA 0.460 4.932 4.470 0.003 0.000 0.263 107 S C 1.319 175.970 174.600 0.084 0.000 1.287 107 S CA -0.067 58.167 58.200 0.057 0.000 0.990 107 S CB 1.473 64.710 63.200 0.062 0.000 0.950 107 S HN 0.676 nan 8.310 nan 0.000 0.561 108 A N 1.324 124.175 122.820 0.053 0.000 1.902 108 A HA 0.135 4.457 4.320 0.003 0.000 0.217 108 A C 2.386 180.040 177.584 0.117 0.000 1.181 108 A CA 1.827 53.900 52.037 0.060 0.000 0.623 108 A CB -1.705 17.306 19.000 0.018 0.000 0.818 108 A HN 1.330 nan 8.150 nan 0.000 0.443 109 A N -0.212 122.663 122.820 0.093 0.000 1.902 109 A HA -0.169 4.153 4.320 0.003 0.000 0.217 109 A C 1.927 179.580 177.584 0.115 0.000 1.181 109 A CA 1.646 53.739 52.037 0.093 0.000 0.623 109 A CB -0.511 18.534 19.000 0.074 0.000 0.818 109 A HN 0.638 nan 8.150 nan 0.000 0.443 110 E N -1.547 118.730 120.200 0.129 0.000 2.106 110 E HA -0.142 4.210 4.350 0.003 0.000 0.192 110 E C 1.724 178.410 176.600 0.143 0.000 0.984 110 E CA 1.059 57.541 56.400 0.137 0.000 0.806 110 E CB -0.246 29.535 29.700 0.134 0.000 0.750 110 E HN 0.670 nan 8.360 nan 0.000 0.458 111 F N 1.182 121.144 119.950 0.020 0.000 2.171 111 F HA -0.082 4.448 4.527 0.006 0.000 0.300 111 F C 2.178 177.989 175.800 0.018 0.000 1.090 111 F CA 1.591 59.590 58.000 -0.002 0.000 1.293 111 F CB -0.322 38.648 39.000 -0.049 0.000 1.013 111 F HN -0.027 nan 8.300 nan 0.000 0.486 112 G N -0.236 108.671 108.800 0.178 0.000 2.535 112 G HA2 -0.239 3.723 3.960 0.003 0.000 0.218 112 G HA3 -0.239 3.723 3.960 0.003 0.000 0.218 112 G C 1.627 176.543 174.900 0.027 0.000 1.122 112 G CA 0.427 45.589 45.100 0.103 0.000 0.769 112 G HN 0.330 nan 8.290 nan 0.000 0.549 113 K N -0.501 119.905 120.400 0.010 0.000 2.362 113 K HA 0.023 4.345 4.320 0.003 0.000 0.200 113 K C 1.992 178.564 176.600 -0.047 0.000 1.046 113 K CA 0.247 56.536 56.287 0.004 0.000 0.952 113 K CB -0.054 32.468 32.500 0.038 0.000 0.753 113 K HN 0.325 nan 8.250 nan 0.000 0.466 114 I N 1.883 122.381 120.570 -0.120 0.000 2.756 114 I HA -0.196 3.976 4.170 0.003 0.000 0.262 114 I C 1.056 177.122 176.117 -0.086 0.000 1.225 114 I CA 1.191 62.398 61.300 -0.154 0.000 1.472 114 I CB -0.259 37.568 38.000 -0.288 0.000 1.094 114 I HN 0.145 nan 8.210 nan 0.000 0.454 115 N N 0.000 118.681 118.700 -0.033 0.000 2.149 115 N HA -0.151 4.591 4.740 0.003 0.000 0.188 115 N C 1.940 177.448 175.510 -0.003 0.000 1.019 115 N CA 1.150 54.206 53.050 0.011 0.000 0.857 115 N CB -0.408 38.106 38.487 0.044 0.000 0.997 115 N HN 0.505 nan 8.380 nan 0.000 0.426 116 G N 1.566 110.358 108.800 -0.013 0.000 2.453 116 G HA2 -0.149 3.813 3.960 0.003 0.000 0.215 116 G HA3 -0.149 3.813 3.960 0.003 0.000 0.215 116 G C -0.784 174.093 174.900 -0.039 0.000 1.201 116 G CA 0.592 45.683 45.100 -0.015 0.000 0.784 116 G HN 0.261 nan 8.290 nan 0.000 0.545 117 P HA -0.055 nan 4.420 nan 0.000 0.215 117 P C 1.919 179.153 177.300 -0.111 0.000 1.153 117 P CA 0.782 63.824 63.100 -0.096 0.000 0.853 117 P CB -0.049 31.571 31.700 -0.134 0.000 0.788 118 I N -0.574 119.924 120.570 -0.120 0.000 2.226 118 I HA -0.263 3.909 4.170 0.003 0.000 0.245 118 I C 2.465 178.502 176.117 -0.132 0.000 1.100 118 I CA 1.484 62.678 61.300 -0.176 0.000 1.374 118 I CB -0.435 37.459 38.000 -0.177 0.000 1.057 118 I HN -0.055 nan 8.210 nan 0.000 0.413 119 K N 1.432 121.800 120.400 -0.052 0.000 2.063 119 K HA -0.215 4.107 4.320 0.003 0.000 0.208 119 K C 2.105 178.698 176.600 -0.012 0.000 1.048 119 K CA 1.533 57.818 56.287 -0.003 0.000 0.928 119 K CB 0.053 32.568 32.500 0.025 0.000 0.713 119 K HN 0.214 nan 8.250 nan 0.000 0.442 120 K N 0.059 120.440 120.400 -0.032 0.000 2.057 120 K HA -0.082 4.240 4.320 0.003 0.000 0.206 120 K C 2.023 178.597 176.600 -0.043 0.000 1.050 120 K CA 1.284 57.553 56.287 -0.030 0.000 0.935 120 K CB 0.004 32.482 32.500 -0.037 0.000 0.715 120 K HN -0.004 nan 8.250 nan 0.000 0.439 121 V N 1.958 121.826 119.914 -0.077 0.000 2.358 121 V HA -0.217 3.905 4.120 0.003 0.000 0.246 121 V C 2.220 178.276 176.094 -0.064 0.000 1.047 121 V CA 1.476 63.722 62.300 -0.091 0.000 1.035 121 V CB -0.376 31.361 31.823 -0.144 0.000 0.658 121 V HN 0.263 nan 8.190 nan 0.000 0.452 122 L N 0.094 121.278 121.223 -0.065 0.000 2.046 122 L HA -0.155 4.187 4.340 0.003 0.000 0.208 122 L C 2.703 179.640 176.870 0.113 0.000 1.077 122 L CA 1.614 56.471 54.840 0.027 0.000 0.747 122 L CB -0.736 41.336 42.059 0.023 0.000 0.896 122 L HN 0.358 nan 8.230 nan 0.000 0.432 123 A N -0.102 122.752 122.820 0.057 0.000 1.972 123 A HA -0.207 4.115 4.320 0.003 0.000 0.219 123 A C 2.469 180.055 177.584 0.003 0.000 1.169 123 A CA 1.799 53.859 52.037 0.039 0.000 0.635 123 A CB -0.636 18.379 19.000 0.026 0.000 0.810 123 A HN 0.541 nan 8.150 nan 0.000 0.446 124 S N -0.936 114.761 115.700 -0.005 0.000 2.474 124 S HA -0.034 4.438 4.470 0.003 0.000 0.235 124 S C 1.253 175.833 174.600 -0.033 0.000 0.997 124 S CA 1.111 59.297 58.200 -0.024 0.000 0.949 124 S CB -0.040 63.141 63.200 -0.032 0.000 0.766 124 S HN 0.396 nan 8.310 nan 0.000 0.517 125 K N 1.235 121.629 120.400 -0.011 0.000 2.414 125 K HA 0.287 4.609 4.320 0.003 0.000 0.204 125 K C -0.118 176.335 176.600 -0.245 0.000 1.026 125 K CA -0.158 56.099 56.287 -0.050 0.000 1.108 125 K CB -0.145 32.425 32.500 0.116 0.000 0.855 125 K HN 0.323 nan 8.250 nan 0.000 0.517 126 N N 0.456 119.050 118.700 -0.177 0.000 2.782 126 N HA -0.181 4.561 4.740 0.003 0.000 0.251 126 N C -0.935 174.377 175.510 -0.331 0.000 1.101 126 N CA 0.644 53.552 53.050 -0.236 0.000 0.764 126 N CB -1.663 36.662 38.487 -0.270 0.000 1.122 126 N HN 0.124 nan 8.380 nan 0.000 0.561 127 F N 1.326 121.215 119.950 -0.103 0.000 2.404 127 F HA 0.506 5.034 4.527 0.002 0.000 0.358 127 F C 1.752 177.604 175.800 0.086 0.000 1.120 127 F CA -0.070 57.842 58.000 -0.147 0.000 1.144 127 F CB 0.966 39.765 39.000 -0.336 0.000 1.133 127 F HN -0.021 nan 8.300 nan 0.000 0.495 128 G N 2.034 111.058 108.800 0.374 0.000 2.494 128 G HA2 0.033 3.995 3.960 0.003 0.000 0.270 128 G HA3 0.033 3.995 3.960 0.003 0.000 0.270 128 G C 0.673 175.746 174.900 0.289 0.000 1.423 128 G CA -0.404 44.861 45.100 0.276 0.000 1.055 128 G HN 0.517 nan 8.290 nan 0.000 0.536 129 D N -0.593 119.911 120.400 0.174 0.000 2.172 129 D HA -0.154 4.488 4.640 0.003 0.000 0.196 129 D C 2.099 178.468 176.300 0.115 0.000 0.999 129 D CA 1.275 55.352 54.000 0.129 0.000 0.856 129 D CB -0.039 40.808 40.800 0.079 0.000 0.934 129 D HN 0.519 nan 8.370 nan 0.000 0.453 130 K N -0.176 120.269 120.400 0.075 0.000 2.063 130 K HA -0.204 4.118 4.320 0.003 0.000 0.208 130 K C 2.112 178.660 176.600 -0.087 0.000 1.048 130 K CA 1.183 57.433 56.287 -0.062 0.000 0.928 130 K CB -0.196 32.188 32.500 -0.193 0.000 0.713 130 K HN 0.149 nan 8.250 nan 0.000 0.442 131 Y N 0.171 120.573 120.300 0.169 0.000 2.263 131 Y HA -0.049 4.502 4.550 0.001 0.000 0.292 131 Y C 2.394 178.466 175.900 0.287 0.000 1.130 131 Y CA 1.065 59.302 58.100 0.228 0.000 1.179 131 Y CB -0.417 38.210 38.460 0.278 0.000 0.998 131 Y HN 0.198 nan 8.280 nan 0.000 0.532 132 A N 0.439 123.467 122.820 0.346 0.000 1.902 132 A HA -0.238 4.084 4.320 0.003 0.000 0.217 132 A C 1.946 179.663 177.584 0.221 0.000 1.181 132 A CA 2.036 54.231 52.037 0.264 0.000 0.623 132 A CB -0.976 18.125 19.000 0.169 0.000 0.818 132 A HN 0.615 nan 8.150 nan 0.000 0.443 133 N N 0.020 118.806 118.700 0.143 0.000 2.166 133 N HA -0.078 4.664 4.740 0.003 0.000 0.186 133 N C 1.981 177.529 175.510 0.063 0.000 1.019 133 N CA 0.928 54.027 53.050 0.081 0.000 0.856 133 N CB -0.240 38.267 38.487 0.033 0.000 0.993 133 N HN 0.508 nan 8.380 nan 0.000 0.426 134 A N 0.608 123.459 122.820 0.051 0.000 1.902 134 A HA -0.144 4.178 4.320 0.003 0.000 0.217 134 A C 1.668 179.203 177.584 -0.082 0.000 1.181 134 A CA 1.101 53.108 52.037 -0.050 0.000 0.623 134 A CB -0.990 17.952 19.000 -0.097 0.000 0.818 134 A HN 0.426 nan 8.150 nan 0.000 0.443 135 W N -0.330 120.988 121.300 0.030 0.000 2.402 135 W HA 0.028 4.691 4.660 0.005 0.000 0.286 135 W C 2.700 179.235 176.519 0.026 0.000 1.221 135 W CA 1.325 58.688 57.345 0.030 0.000 1.257 135 W CB -0.139 29.348 29.460 0.044 0.000 1.120 135 W HN 0.389 nan 8.180 nan 0.000 0.551 136 A N 0.247 123.195 122.820 0.214 0.000 1.972 136 A HA -0.195 4.127 4.320 0.003 0.000 0.219 136 A C 1.879 179.506 177.584 0.072 0.000 1.169 136 A CA 1.613 53.733 52.037 0.137 0.000 0.635 136 A CB -0.518 18.543 19.000 0.102 0.000 0.810 136 A HN 0.303 nan 8.150 nan 0.000 0.446 137 K N -0.998 119.414 120.400 0.019 0.000 2.097 137 K HA -0.043 4.279 4.320 0.003 0.000 0.205 137 K C 1.845 178.409 176.600 -0.060 0.000 1.050 137 K CA 1.156 57.423 56.287 -0.034 0.000 0.938 137 K CB -0.254 32.203 32.500 -0.070 0.000 0.718 137 K HN 0.399 nan 8.250 nan 0.000 0.442 138 L N 0.823 121.998 121.223 -0.080 0.000 2.072 138 L HA -0.103 4.239 4.340 0.003 0.000 0.205 138 L C 1.922 178.794 176.870 0.004 0.000 1.079 138 L CA 1.388 56.162 54.840 -0.109 0.000 0.752 138 L CB -0.223 41.709 42.059 -0.212 0.000 0.906 138 L HN -0.133 nan 8.230 nan 0.000 0.436 139 V N 0.238 120.224 119.914 0.120 0.000 2.490 139 V HA -0.270 3.852 4.120 0.003 0.000 0.250 139 V C 2.768 178.942 176.094 0.134 0.000 1.061 139 V CA 1.498 63.930 62.300 0.220 0.000 1.064 139 V CB -1.315 30.655 31.823 0.245 0.000 0.670 139 V HN 0.596 nan 8.190 nan 0.000 0.461 140 A N -0.358 122.496 122.820 0.057 0.000 2.067 140 A HA -0.111 4.211 4.320 0.003 0.000 0.219 140 A C 2.332 179.887 177.584 -0.048 0.000 1.158 140 A CA 1.657 53.702 52.037 0.012 0.000 0.661 140 A CB -0.460 18.540 19.000 -0.001 0.000 0.801 140 A HN 0.371 nan 8.150 nan 0.000 0.452 141 V N -0.468 119.395 119.914 -0.086 0.000 2.427 141 V HA -0.201 3.921 4.120 0.003 0.000 0.248 141 V C 2.519 178.508 176.094 -0.176 0.000 1.051 141 V CA 1.929 64.141 62.300 -0.147 0.000 1.048 141 V CB -0.669 31.026 31.823 -0.214 0.000 0.666 141 V HN 0.387 nan 8.190 nan 0.000 0.456 142 V N -0.413 119.390 119.914 -0.185 0.000 2.427 142 V HA -0.275 3.847 4.120 0.003 0.000 0.248 142 V C 2.410 178.312 176.094 -0.320 0.000 1.051 142 V CA 1.756 63.878 62.300 -0.297 0.000 1.048 142 V CB -0.781 30.803 31.823 -0.399 0.000 0.666 142 V HN 0.560 nan 8.190 nan 0.000 0.456 143 Q N 0.113 119.794 119.800 -0.198 0.000 2.226 143 Q HA -0.147 4.195 4.340 0.003 0.000 0.204 143 Q C 2.323 178.260 176.000 -0.104 0.000 0.975 143 Q CA 1.567 57.292 55.803 -0.129 0.000 0.866 143 Q CB -0.389 28.344 28.738 -0.008 0.000 0.915 143 Q HN 0.682 nan 8.270 nan 0.000 0.440 144 A N 0.565 123.326 122.820 -0.099 0.000 2.121 144 A HA 0.029 4.352 4.320 0.003 0.000 0.218 144 A C 1.975 179.510 177.584 -0.082 0.000 1.154 144 A CA 1.314 53.306 52.037 -0.076 0.000 0.679 144 A CB -0.211 18.745 19.000 -0.073 0.000 0.795 144 A HN 0.345 nan 8.150 nan 0.000 0.458 145 A N -1.211 121.539 122.820 -0.117 0.000 2.348 145 A HA 0.580 4.902 4.320 0.003 0.000 0.224 145 A C 0.742 178.263 177.584 -0.104 0.000 1.227 145 A CA -0.171 51.803 52.037 -0.105 0.000 0.885 145 A CB -0.053 18.874 19.000 -0.122 0.000 0.933 145 A HN 0.386 nan 8.150 nan 0.000 0.506 146 L N 0.000 121.153 121.223 -0.117 0.000 2.949 146 L HA 0.000 4.342 4.340 0.003 0.000 0.249 146 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 146 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502